N-(3-acetylphenyl)-2-cyanoacetamide

• ChemBase ID: 36848
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: CC(=O)c1cc(ccc1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C11H10N2O2/c1-8(14)9-3-2-4-10(7-9)13-11(15)5-6-12/h2-4,7H,5H2,1H3,(H,13,15)
• InChIKey: LAFYQDRMYJMVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-cyanoacetamide
• Synonyms: N-(3-Acetylphenyl)-2-cyanoacetamide

Database IDs

• MDL Number: MFCD03362300
• PubChem SID: 161000155
• PubChem CID: 5086475

CALCULATED PROPERTIES

• Acid pKa: 12.72014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.718781
• LogD (pH = 7.4): 0.71877944
• Log P: 0.718781
• Molar Refractivity: 56.6472 cm^3
• Polarizability: 20.641808 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false