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MFCD05998736 molecular structure
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1-(4-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 280020
Molecular Formular: C14H14ClNO
Molecular Mass: 247.72006
Monoisotopic Mass: 247.07639175
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1c(cc(cc1)Cl)C
Canonical SMILES:
O=Cc1cc(n(c1C)c1ccc(cc1C)Cl)C
InChI:
InChI=1S/C14H14ClNO/c1-9-6-13(15)4-5-14(9)16-10(2)7-12(8-17)11(16)3/h4-8H,1-3H3
InChIKey:
GZAXFHWQRJIMGV-UHFFFAOYSA-N

Cite this record

CBID:280020 http://www.chembase.cn/molecule-280020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
Synonyms
1-(4-chloro-2-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
MDL Number
MFCD05998736
PubChem SID
180665551
PubChem CID
974667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87053 external link Add to cart Please log in.
Data Source Data ID
PubChem 974667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2515  LogD (pH = 7.4) 3.2515 
Log P 3.2515  Molar Refractivity 82.5398 cm3
Polarizability 27.347385 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
5.128 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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