methyl 4-(2-cyanoacetamido)benzoate

• ChemBase ID: 36921
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: COC(=O)c1ccc(cc1)NC(=O)CC#N
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CC#N
• InChI: InChI=1S/C11H10N2O3/c1-16-11(15)8-2-4-9(5-3-8)13-10(14)6-7-12/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: LFWDCPQCWQRTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-cyanoacetamido)benzoate
• IUPAC Traditional name: methyl 4-(2-cyanoacetamido)benzoate
• Synonyms: Methyl 4-[(cyanoacetyl)amino]benzoate

Database IDs

• MDL Number: MFCD01345443
• PubChem SID: 161000228
• PubChem CID: 4151596

CALCULATED PROPERTIES

• Acid pKa: 12.629588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1646104
• LogD (pH = 7.4): 1.164608
• Log P: 1.1646105
• Molar Refractivity: 58.2697 cm^3
• Polarizability: 21.361156 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false