2-(2-cyanoacetamido)benzoic acid

• ChemBase ID: 231461
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyanoacetamido)benzoic acid
• IUPAC Traditional name: 2-(2-cyanoacetamido)benzoic acid
• Synonyms: 2-(2-Cyano-acetylamino)-benzoic acid

Database IDs

• CAS Number: 87613-40-9
• MDL Number: MFCD00088504
• PubChem SID: 164287371
• PubChem CID: 853762

CALCULATED PROPERTIES

• Acid pKa: 3.557999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46725455
• LogD (pH = 7.4): -1.898085
• Log P: 1.4687164
• Molar Refractivity: 53.5006 cm^3
• Polarizability: 19.296013 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.101

Product Information

• Purity: 95%