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87165-31-9 molecular structure
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2-cyano-N-(2,5-dimethylphenyl)acetamide

ChemBase ID: 36875
Molecular Formular: C11H12N2O
Molecular Mass: 188.22578
Monoisotopic Mass: 188.09496301
SMILES and InChIs

SMILES:
c1(c(C)ccc(C)c1)NC(=O)CC#N
Canonical SMILES:
Cc1ccc(cc1NC(=O)CC#N)C
InChI:
InChI=1S/C11H12N2O/c1-8-3-4-9(2)10(7-8)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKey:
QZAFTTQVJSQWEN-UHFFFAOYSA-N

Cite this record

CBID:36875 http://www.chembase.cn/molecule-36875.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyano-N-(2,5-dimethylphenyl)acetamide
IUPAC Traditional name
2-cyano-N-(2,5-dimethylphenyl)acetamide
Synonyms
2-Cyano-N-(2,5-dimethylphenyl)acetamide
2-Cyano-N-(2,5-dimethyl-phenyl)-acetamide
CAS Number
87165-31-9
MDL Number
MFCD01429817
PubChem SID
161000182
PubChem CID
2360619

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2360619 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.051918  H Acceptors
H Donor LogD (pH = 5.5) 2.1878545 
LogD (pH = 7.4) 2.178412  Log P 2.1879764 
Molar Refractivity 56.3268 cm3 Polarizability 20.418634 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.782 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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