Chembase list of 866358 unique molecular structures

$$$$ Data

M. F.

C9H9NO3

Suppliers	Catalog Number
Matrix Scientific	038675
Maybridge	AC31429
Life Chemicals	F2190-0553

Database	Data ID
PubChem	601637

M. W.

179.17266

CAS

84370-87-6

Similarity

N/A

ID: 35902

1-isocyanato-3-(trifluoromethyl)benzene

$$$$ Data More

M. F.

C8H4F3NO

Suppliers	Catalog Number
Sigma Aldrich	159387 91870
MP Biomedicals	02157042
Alfa Aesar	L09448

Database	Data ID
PubChem	9483

M. W.

187.1186696

CAS

329-01-1

Similarity

N/A

ID: 35903

1-bromo-4-isocyanato-2-methylbenzene

$$$$ Data

M. F.

C8H6BrNO

Suppliers	Catalog Number
Sigma Aldrich	512087
ChemBridge	3020293
Matrix Scientific	038677

Database	Data ID
PubChem	5204800

M. W.

212.04334

CAS

1591-97-5

Similarity

N/A

ID: 35904

1-(isocyanatomethyl)-4-methylbenzene

$$$$ Data

M. F.

C9H9NO

Suppliers	Catalog Number
Sigma Aldrich	487422
Matrix Scientific	038678

Database	Data ID
PubChem	2733388

M. W.

147.17386

CAS

56651-57-1

Similarity

N/A

ID: 35905

1-fluoro-2-isocyanatobenzene

$$$$ Data More

M. F.

C7H4FNO

Suppliers	Catalog Number
Sigma Aldrich	159352
Alfa Aesar	A17466
Matrix Scientific	038679

Database	Data ID
PubChem	85588

M. W.

137.1111632

CAS

16744-98-2

Similarity

N/A

ID: 35906

1-isocyanato-4-methoxy-2-nitrobenzene

$$$$ Data

M. F.

C8H6N2O4

Suppliers	Catalog Number
Matrix Scientific	038680

Database	Data ID
PubChem	4428210

M. W.

194.14424

CAS

117162-85-3

Similarity

N/A

ID: 35907

(2-isocyanatoethyl)benzene

$$$$ Data

M. F.

C9H9NO

Suppliers	Catalog Number
Sigma Aldrich	456179
Matrix Scientific	038681
Apollo Scientific	OR11236

Database	Data ID
PubChem	160602

M. W.

147.17386

CAS

1943-82-4

Similarity

N/A

ID: 35908

1-isocyanatopropane

$$$$ Data

M. F.

C4H7NO

Suppliers	Catalog Number
Sigma Aldrich	P53373
Matrix Scientific	038682

Database	Data ID
PubChem	61033

M. W.

85.10448

CAS

110-78-1

Similarity

N/A

ID: 35909

1-(isocyanatomethyl)-3-methoxybenzene

$$$$ Data

M. F.

C9H9NO2

Suppliers	Catalog Number
Sigma Aldrich	557099
Matrix Scientific	038683
Enamine	EN300-123451

Database	Data ID
PubChem	3644634

M. W.

163.17326

CAS

57198-56-8

Similarity

N/A

ID: 35910

ethyl 4-(isocyanatomethyl)cyclohexane-1-carboxylate

$$$$ Data

M. F.

C11H17NO3

Suppliers	Catalog Number
Matrix Scientific	038684

Database	Data ID
PubChem	25219826

M. W.

211.25758

CAS

Similarity

N/A

ID: 35911

2-(isocyanatomethyl)furan

$$$$ Data

M. F.

C6H5NO2

Suppliers	Catalog Number
Matrix Scientific	038685

Database	Data ID
PubChem	4223811

M. W.

123.1094

CAS

71189-15-6

Similarity

N/A

ID: 35912

1-fluoro-4-(isocyanatomethyl)benzene

$$$$ Data More

M. F.

C8H6FNO

Suppliers	Catalog Number
Matrix Scientific	038686
Apollo Scientific	PC5391
Life Chemicals	F2160-0006

Database	Data ID
PubChem	2733376

M. W.

151.1377432

CAS

132740-43-3

Similarity

N/A

ID: 35913

methyl 2-isocyanatopropanoate

$$$$ Data

M. F.

C5H7NO3

Suppliers	Catalog Number
Matrix Scientific	038687

Database	Data ID
PubChem	2759403

M. W.

129.11398

CAS

Similarity

N/A

ID: 35914

1-isocyanato-3-methylbutane

$$$$ Data

M. F.

C6H11NO

Suppliers	Catalog Number
Matrix Scientific	038688
A&J Pharmtech	AJA-O21122

Database	Data ID
PubChem	6451294

M. W.

113.15764

CAS

1611-65-0

Similarity

N/A

ID: 35915

3-amino-3-(3-chlorophenyl)propanoic acid

$$$$ Data More

M. F.

C9H10ClNO2

Suppliers	Catalog Number
ChemBridge	4140248
Alfa Aesar	L19797
Matrix Scientific	038689

Database	Data ID
PubChem	2764178

M. W.

199.6342

CAS

68208-21-9

Similarity

N/A

ID: 35916

3-amino-3-(3-fluorophenyl)propanoic acid

$$$$ Data More

M. F.

C9H10FNO2

Suppliers	Catalog Number
Matrix Scientific	038690
Key Organics	7R-0608
Apollo Scientific	PC10275

Database	Data ID
PubChem	580128

M. W.

183.1796032

CAS

117391-51-2

Similarity

N/A

ID: 35917

3-amino-3-(2-methylphenyl)propanoic acid

$$$$ Data More

M. F.

C10H13NO2

Suppliers	Catalog Number
Matrix Scientific	038691
Key Organics	7R-0653
Enamine	EN300-68315

Database	Data ID
PubChem	2764297

M. W.

179.21572

CAS

68208-16-2

Similarity

N/A

ID: 35918

3-amino-3-(3-methylphenyl)propanoic acid

$$$$ Data More

M. F.

C10H13NO2

Suppliers	Catalog Number
Matrix Scientific	038692
Key Organics	7R-0654
Enamine	EN300-31538

Database	Data ID
PubChem	2764298

M. W.

179.21572

CAS

68208-17-3

Similarity

N/A

ID: 35919

(2E)-3-(2-methylphenyl)prop-2-enoic acid

$$$$ Data More

M. F.

C10H10O2

Suppliers	Catalog Number
Sigma Aldrich	433101
Alfa Aesar	A14644
Matrix Scientific	038693

Database	Data ID
PubChem	819020

M. W.

162.1852

CAS

2373-76-4

Similarity

N/A

ID: 35920

3-(2,4-dimethylphenyl)prop-2-enoic acid

$$$$ Data More

M. F.

C11H12O2

Suppliers	Catalog Number
Matrix Scientific	038694
Key Organics	JS-184C
Apollo Scientific	OR14481

Database	Data ID
PubChem	13809865

M. W.

176.21178

CAS

1685-80-9

Similarity

N/A

ID: 35921

1-fluoro-3-isocyanatobenzene

$$$$ Data More

M. F.

C7H4FNO

Suppliers	Catalog Number
Sigma Aldrich	159360
Alfa Aesar	L01496
Matrix Scientific	038695

Database	Data ID
PubChem	123064

M. W.

137.1111632

CAS

404-71-7

Similarity

N/A

ID: 35922

1-isocyanato-2-methylpropane

$$$$ Data

M. F.

C5H9NO

Suppliers	Catalog Number
Matrix Scientific	038696

Database	Data ID
PubChem	61281

M. W.

99.13106

CAS

1873-29-6

Similarity

N/A

ID: 35923

isocyanatomethane

$$$$ Data

M. F.

C2H3NO

Suppliers	Catalog Number
Matrix Scientific	038697

Database	Data ID
Wikipedia	Methyl_isocyanate
PubChem	12228

M. W.

57.05132

CAS

624-83-9

Similarity

N/A

ID: 35924

ethyl 2-isocyanatopropanoate

$$$$ Data

M. F.

C6H9NO3

Suppliers	Catalog Number
Matrix Scientific	038698

Database	Data ID
PubChem	550681

M. W.

143.14056

CAS

13794-28-0

Similarity

N/A

ID: 35925

3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid

$$$$ Data More

M. F.

C12H14O5

Suppliers	Catalog Number
Sigma Aldrich	T70408
MP Biomedicals	02157066 05219385
Alfa Aesar	A12767

Database	Data ID
PubChem	735755

M. W.

238.23656

CAS

90-50-6

Similarity

N/A

ID: 35926

ethyl (2E)-3-(4-fluorophenyl)prop-2-enoate

$$$$ Data

M. F.

C11H11FO2

Suppliers	Catalog Number
Matrix Scientific	038700

Database	Data ID
PubChem	5373059

M. W.

194.2022432

CAS

352-03-4

Similarity

N/A

ID: 35927

2-isocyanato-1,3-dimethylbenzene

$$$$ Data

M. F.

C9H9NO

Suppliers	Catalog Number
Matrix Scientific	038701

Database	Data ID
PubChem	98787

M. W.

147.17386

CAS

28556-81-2

Similarity

N/A

ID: 35928

1-(isocyanatomethyl)-4-methoxybenzene

$$$$ Data

M. F.

C9H9NO2

Suppliers	Catalog Number
Matrix Scientific	038702

Database	Data ID
PubChem	187910

M. W.

163.17326

CAS

56651-60-6

Similarity

N/A

ID: 35929

2-isocyanatonaphthalene

$$$$ Data

M. F.

C11H7NO

Suppliers	Catalog Number
Matrix Scientific	038703

Database	Data ID
PubChem	16718

M. W.

169.17938

CAS

2243-54-1

Similarity

N/A

ID: 35930

ethyl 2-isocyanato-3-methylbutanoate

$$$$ Data

M. F.

C8H13NO3

Suppliers	Catalog Number
Matrix Scientific	038704

Database	Data ID
PubChem	2759395

M. W.

171.19372

CAS

5296-78-6

Similarity

N/A

ID: 35931

methyl 2-isocyanato-3-methylbutanoate

$$$$ Data

M. F.

C7H11NO3

Suppliers	Catalog Number
Matrix Scientific	038705

Database	Data ID
PubChem	2769431

M. W.

157.16714

CAS

30293-86-8

Similarity

N/A

ID: 35932

1-fluoro-3-(isocyanatomethyl)benzene

$$$$ Data

M. F.

C8H6FNO

Suppliers	Catalog Number
Sigma Aldrich	516554
Matrix Scientific	038706

Database	Data ID
PubChem	643499

M. W.

151.1377432

CAS

102422-56-0

Similarity

N/A

ID: 35933

2-chloro-4-isocyanato-1-methoxybenzene

$$$$ Data

M. F.

C8H6ClNO2

Suppliers	Catalog Number
Sigma Aldrich	512095
Matrix Scientific	038707

Database	Data ID
PubChem	119947

M. W.

183.59174

CAS

28395-76-8

Similarity

N/A

ID: 35934

1-isocyanato-4-(methylsulfanyl)benzene

$$$$ Data

M. F.

C8H7NOS

Suppliers	Catalog Number
Matrix Scientific	038708

Database	Data ID
PubChem	2733316

M. W.

165.21228

CAS

1632-84-4

Similarity

N/A

ID: 35935

1-chloro-2-fluoro-3-isocyanatobenzene

$$$$ Data

M. F.

C7H3ClFNO

Suppliers	Catalog Number
Sigma Aldrich	569062
Matrix Scientific	038709

Database	Data ID
PubChem	4092624

M. W.

171.5562232

CAS

69922-25-4

Similarity

N/A

ID: 35936

methyl 3-isocyanato-3-phenylpropanoate

$$$$ Data

M. F.

C11H11NO3

Suppliers	Catalog Number
Matrix Scientific	038710

Database	Data ID
PubChem	2759888

M. W.

205.20994

CAS

Similarity

N/A

ID: 35937

methyl 2-isocyanato-3-phenylpropanoate

$$$$ Data

M. F.

C11H11NO3

Suppliers	Catalog Number
Matrix Scientific	038711

Database	Data ID
PubChem	2769481

M. W.

205.20994

CAS

40203-94-9

Similarity

N/A

ID: 35938

butyl 2-isocyanatoacetate

$$$$ Data

M. F.

C7H11NO3

Suppliers	Catalog Number
Matrix Scientific	038712

Database	Data ID
PubChem	86921

M. W.

157.16714

CAS

17046-22-9

Similarity

N/A

ID: 35939

3-isocyanatobenzonitrile

$$$$ Data

M. F.

C8H4N2O

Suppliers	Catalog Number
Matrix Scientific	038713

Database	Data ID
PubChem	2733315

M. W.

144.13016

CAS

16413-26-6

Similarity

N/A

ID: 35940

1-chloro-4-isocyanato-2-(trifluoromethyl)benzene

$$$$ Data

M. F.

C8H3ClF3NO

Suppliers	Catalog Number
Matrix Scientific	038714
Apollo Scientific	PC10386

Database	Data ID
PubChem	2733265

M. W.

221.5637296

CAS

327-78-6

Similarity

N/A

ID: 35941

1-isocyanato-4-(trifluoromethyl)benzene

$$$$ Data More

M. F.

C8H4F3NO

Suppliers	Catalog Number
Sigma Aldrich	250821 91866
Alfa Aesar	L12576
Matrix Scientific	038715

Database	Data ID
PubChem	73768

M. W.

187.1186696

CAS

1645-65-4

Similarity

N/A

ID: 35942

(4-propoxyphenyl)methanamine

$$$$ Data

M. F.

C10H15NO

Suppliers	Catalog Number
Matrix Scientific	038716
Enamine	EN300-42926

Database	Data ID
PubChem	7016228

M. W.

165.2322

CAS

21244-33-7

Similarity

N/A

ID: 35943

3-chloro-6-[4-(piperidine-1-carbonyl)piperidin-1-yl]pyridazine

$$$$ Data

M. F.

C15H21ClN4O

Suppliers	Catalog Number
Matrix Scientific	038717

Database	Data ID
PubChem	25219827

M. W.

308.80644

CAS

Similarity

N/A

ID: 35944

4-(chloromethyl)-6-methoxy-2H-chromen-2-one

$$$$ Data

M. F.

C11H9ClO3

Suppliers	Catalog Number
Matrix Scientific	038718
InterBioScreen	BB_NC-2731 STOCK1N-76861

Database	Data ID
PubChem	15184936

M. W.

224.64036

CAS

Similarity

N/A

ID: 35945

4-(chloromethyl)-6-ethoxy-2H-chromen-2-one

$$$$ Data

M. F.

C12H11ClO3

Suppliers	Catalog Number
Matrix Scientific	038719

Database	Data ID
PubChem	25219828

M. W.

238.66694

CAS

Similarity

N/A

ID: 35946

4-methyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine

$$$$ Data

M. F.

C13H12N4OS

Suppliers	Catalog Number
Matrix Scientific	038720

Database	Data ID
PubChem	23010318

M. W.

272.32558

CAS

Similarity

N/A

ID: 35947

5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(propan-2-yl)-1,3-thiazol-2-amine

$$$$ Data

M. F.

C14H14N4OS

Suppliers	Catalog Number
Matrix Scientific	038721

Database	Data ID
PubChem	23010437

M. W.

286.35216

CAS

Similarity

N/A

ID: 35948

4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine

$$$$ Data

M. F.

C13H12N4OS

Suppliers	Catalog Number
Matrix Scientific	038722

Database	Data ID
PubChem	23010373

M. W.

272.32558

CAS

Similarity

N/A

ID: 35949

4-ethyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-amine

$$$$ Data

M. F.

C13H12N4OS

Suppliers	Catalog Number
Matrix Scientific	038723

Database	Data ID
PubChem	23010419

M. W.

272.32558

CAS

Similarity

N/A

ID: 35950

5-chloro-1-ethyl-1H-indole-3-carbaldehyde

$$$$ Data

M. F.

C11H10ClNO

Suppliers	Catalog Number
Matrix Scientific	038724

Database	Data ID
PubChem	25219829

M. W.

207.6562

CAS

Similarity

N/A

Part I: Carbon
- I.1: Carbon-Carbon Bonds
- I.1.1 Alkanes
- Primary carbon
- Secondary carbon
- Tertiary carbon
- Quaternary carbon
- I.1.2 C-C double and Triple Bonds
- Alkene
- Alkyne
- Allene
- I.2: One Carbon-Hetero Bond
- I.2.1 Alkyl Halogenides
- Alkylchloride
- Alkylfluoride
- Alkylbromide
- Alkyliodide
- I.2.2 Alcohols and Ethers
- Alcohol
- Primary alcohol
- Secondary alcohol
- Tertiary alcohol
- Dialkylether
- Dialkylthioether
- Alkylarylether
- Diarylether
- Alkylarylthioether
- Diarylthioether
- Oxonium
- I.2.3 Amines
- Amine
- Primary aliphatic amine
- Secondary aliphatic amine
- Tertiary aliphatic amine
- Quaternary aliphatic ammonium
- Primary aromatic amine
- Secondary aromatic amine
- Tertiary aromatic amine
- Quaternary aromatic ammonium
- Secondary mixed amine
- Tertiary mixed amine
- Quaternary mixed ammonium
- Ammonium
- I.2.4 Others
- Alkylthiol
- Dialkylthioether
- Alkylarylthioether
- Disulfide
- 1,2-Aminoalcohol
- 1,2-Diol
- 1,1-Diol
- Hydroperoxide
- Peroxo
- Organolithium compounds
- Organomagnesium compounds
- Organometallic compounds
- I.3: Two Carbon-Hetero Bonds (Carbonyl and Derivatives)
- I.3.1 Double Bond to Hetero
- Aldehyde
- Ketone
- Thioaldehyde
- Thioketone
- Imine
- Immonium
- Oxime
- Oximether
- I.3.2. Two Single Bonds to Hetero
- Acetal
- Hemiacetal
- Aminal
- Hemiaminal
- Thioacetal
- Thiohemiacetal
- Halogen acetal like
- Acetal like
- Halogenmethylen ester and similar
- NOS methylen ester and similar
- Hetero methylen ester and similar
- Cyanhydrine
- I.3.3 Single Bond to Hetero, C=C Double Bond (Enols and Similar)
- Chloroalkene
- Fluoroalkene
- Bromoalkene
- Iodoalkene
- Enol
- Endiol
- Enolether
- Enolester
- Enamine
- Thioenol
- Thioenolether
- I.4: Three Carbon-Hetero Bonds (Carboxyl and Derivatives)
- Acylchloride
- Acylfluoride
- Acylbromide
- Acyliodide
- Acylhalide
- Carboxylic acid
- Carboxylic ester
- Lactone
- Carboxylic anhydride
- Carboxylic acid derivative
- Carbothioic acid
- Carbothioic S ester
- Carbothioic S lactone
- Carbothioic O ester
- Carbothioic O lactone
- Carbothioic halide
- Carbodithioic acid
- Carbodithioic ester
- Carbodithiolactone
- Amide
- Primary amide
- Secondary amide
- Tertiary amide
- Lactam
- Alkyl imide
- N hetero imide
- Imide acidic
- Thioamide
- Thiolactam
- Oximester
- Amidine
- Hydroxamic acid
- Hydroxamic acid ester
- Imidoacid
- Imidoacid cyclic
- Imidoester
- Imidolactone
- Imidothioacid
- Imidothioacid cyclic
- Imidothioester
- Imidothiolactone
- Amidine
- Imidolactam
- Imidoylhalide
- Imidoylhalide cyclic
- Amidrazone
- Alpha aminoacid
- Alpha hydroxyacid
- Peptide middle
- Peptide C term
- Peptide N term
- Carboxylic orthoester
- Ketene
- Ketenacetal
- Nitrile
- Isonitrile
- Vinylogous carbonyl or carboxyl derivative
- Vinylogous acid
- Vinylogous ester
- Vinylogous amide
- Vinylogous halide
- I.5: Four Carbon-Hetero Bonds (Carbonic Acid and Derivatives)
- Carbonic acid dieester
- Carbonic acid esterhalide
- Carbonic acid monoester
- Carbonic acid derivatives
- Thiocarbonic acid dieester
- Thiocarbonic acid esterhalide
- Thiocarbonic acid monoester
- Urea
- Thiourea
- Isourea
- Isothiourea
- Guanidine
- Carbaminic acid
- Urethan(Carbamate ester)
- Biuret
- Semicarbazide
- Carbazide
- Semicarbazone
- Carbazone
- Thiosemicarbazide
- Thiocarbazide
- Thiosemicarbazone
- Thiocarbazone
- Isocyanate
- Cyanate
- Isothiocyanate
- Thiocyanate
- Carbodiimide
- Orthocarbonic derivatives
- I.6 Aromatics
- Phenol
- 1,2-Diphenol
- Arylchloride
- Arylfluoride
- Arylbromide
- Aryliodide
- Arylthiol
- Iminoarene
- Oxoarene
- Thioarene
- Hetero N basic H
- Hetero N basic no H
- Hetero N nonbasic
- Hetero O
- Hetero S
- Heteroaromatic
Part II: N, S, P, Si, B
- II.1 Nitrogen
- Nitrite
- Thionitrite
- Nitrate
- Nitro
- Nitroso
- Azide
- Acylazide
- Diazo
- Diazonium
- Nitrosamine
- Nitrosamide
- N-Oxide
- Hydrazine
- Hydrazone
- Hydroxylamine
- II.2 Sulfur
- Sulfon
- Sulfoxide
- Sulfonium
- Sulfuric acid
- Sulfuric monoester
- Sulfuric diester
- Sulfuric monoamide
- Sulfuric diamide
- Sulfuric esteramide
- Sulfuric derivative
- Sulfonic acid
- Sulfonamide
- Sulfonic ester
- Sulfonic halide
- Sulfonic derivative
- Sulfinic acid
- Sulfinic amide
- Sulfinic ester
- Sulfinic halide
- Sulfinic derivative
- Sulfenic acid
- Sulfenic amide
- Sulfenic ester
- Sulfenic halide
- Sulfenic derivative
- II.3 Phosphorous
- Phosphine
- Phosphine oxide
- Phosphonium
- Phosphorylen
- Phosphonic acid
- Phosphonic monoester
- Phosphonic diester
- Phosphonic monoamide
- Phosphonic diamide
- Phosphonic esteramide
- Phosphonic acid derivative
- Phosphoric acid
- Phosphoric monoester
- Phosphoric diester
- Phosphoric triester
- Phosphoric monoamide
- Phosphoric diamide
- Phosphoric triamide
- Phosphoric monoestermonoamide
- Phosphoric diestermonoamide
- Phosphoric monoesterdiamide
- Phosphoric acid derivative
- Phosphinic acid
- Phosphinic ester
- Phosphinic amide
- Phosphinic acid derivative
- Phosphonous acid
- Phosphonous monoester
- Phosphonous diester
- Phosphonous monoamide
- Phosphonous diamide
- Phosphonous esteramide
- Phosphonous derivatives
- Phosphinous acid
- Phosphinous ester
- Phosphinous amide
- Phosphinous derivatives
- II.4 Silicon
- Quart silane
- Non-quart silane
- Silylmonohalide
- Het trialkylsilane
- Dihet dialkylsilane
- Trihet alkylsilane
- Silicic acid derivative
- II.5 Boron
- Trialkylborane
- Boric acid derivatives
- Boronic acid derivative
- Borohydride
- Quaternary boron
Part III: Some Special Patterns
- III.1 Chains
- III.2 Rings
- Aromatic
- Heterocyclic
- Epoxide
- NH aziridine
- Spiro
- Annelated rings
- Bridged rings
- III.3 Sugars and Nucleosides/Nucleotides, Steroids
- Sugar pattern 1
- Sugar pattern 2
- Sugar pattern combi
- Sugar pattern 2 reducing
- Sugar pattern 2 alpha
- Sugar pattern 2 beta
- III.4 Everything else...
- Conjugated double bond
- Conjugated tripple bond
- Cis double bond
- Trans double bond
- Mixed anhydrides
- Halogen on hetero
- Halogen multi subst
- Trifluoromethyl
- C ONS bond
- Charged
- Anion
- Kation
- Salt
- 1,3-Tautomerizable
- 1,5-Tautomerizable
- Rotatable bond
- Michael acceptor
- Dicarbodiazene
- CH-acidic
- CH-acidic strong
- Chiral center specified