2-cyano-N-(4-acetamidophenyl)acetamide

• ChemBase ID: 238377
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: N#CCC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C11H11N3O2/c1-8(15)13-9-2-4-10(5-3-9)14-11(16)6-7-12/h2-5H,6H2,1H3,(H,13,15)(H,14,16)
• InChIKey: XVOYQSBFDOFTCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(4-acetamidophenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(4-acetamidophenyl)acetamide
• Synonyms: N-[4-(acetylamino)phenyl]-2-cyanoacetamide

Database IDs

• MDL Number: MFCD05272447
• PubChem SID: 164294287
• PubChem CID: 2109191

CALCULATED PROPERTIES

• Acid pKa: 9.053229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3987225
• LogD (pH = 7.4): 0.38930818
• Log P: 0.39884385
• Molar Refractivity: 61.1074 cm^3
• Polarizability: 21.801567 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 305 - 307°C
• Hydrophobicity(logP): -0.547

Product Information

• Purity: 95%