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87613-40-9 molecular structure
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2-(2-cyanoacetamido)benzoic acid

ChemBase ID: 231461
Molecular Formular: C10H8N2O3
Molecular Mass: 204.18212
Monoisotopic Mass: 204.05349213
SMILES and InChIs

SMILES:
c1(c(NC(=O)CC#N)cccc1)C(=O)O
Canonical SMILES:
N#CCC(=O)Nc1ccccc1C(=O)O
InChI:
InChI=1S/C10H8N2O3/c11-6-5-9(13)12-8-4-2-1-3-7(8)10(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKey:
LNMDMNGHWPNZBO-UHFFFAOYSA-N

Cite this record

CBID:231461 http://www.chembase.cn/molecule-231461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-cyanoacetamido)benzoic acid
IUPAC Traditional name
2-(2-cyanoacetamido)benzoic acid
Synonyms
2-(2-Cyano-acetylamino)-benzoic acid
CAS Number
87613-40-9
MDL Number
MFCD00088504
PubChem SID
164287371
PubChem CID
853762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-05252 external link Add to cart Please log in.
Data Source Data ID
PubChem 853762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.557999  H Acceptors
H Donor LogD (pH = 5.5) -0.46725455 
LogD (pH = 7.4) -1.898085  Log P 1.4687164 
Molar Refractivity 53.5006 cm3 Polarizability 19.296013 Å3
Polar Surface Area 90.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.101 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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