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65619-29-6 molecular structure
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1-(3-chlorophenyl)-4-oxocyclohexane-1-carbonitrile

ChemBase ID: 797335
Molecular Formular: C13H12ClNO
Molecular Mass: 233.69348
Monoisotopic Mass: 233.06074169
SMILES and InChIs

SMILES:
C1(CCC(=O)CC1)(C#N)c1cc(ccc1)Cl
Canonical SMILES:
N#CC1(CCC(=O)CC1)c1cccc(c1)Cl
InChI:
InChI=1S/C13H12ClNO/c14-11-3-1-2-10(8-11)13(9-15)6-4-12(16)5-7-13/h1-3,8H,4-7H2
InChIKey:
PNHZFEULIUHIQX-UHFFFAOYSA-N

Cite this record

CBID:797335 http://www.chembase.cn/molecule-797335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorophenyl)-4-oxocyclohexane-1-carbonitrile
IUPAC Traditional name
1-(3-chlorophenyl)-4-oxocyclohexane-1-carbonitrile
Synonyms
1-(3-Chlorophenyl)-4-oxocyclohexanecarbonitrile
CAS Number
65619-29-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O6877 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O6877 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.395641  H Acceptors
H Donor LogD (pH = 5.5) 3.0627506 
LogD (pH = 7.4) 3.0627506  Log P 3.0627506 
Molar Refractivity 62.8674 cm3 Polarizability 24.269049 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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