N-(4-acetylphenyl)-4-cyanobenzamide

• ChemBase ID: 263997
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H12N2O2/c1-11(19)13-6-8-15(9-7-13)18-16(20)14-4-2-12(10-17)3-5-14/h2-9H,1H3,(H,18,20)
• InChIKey: DUXRZCNWKJODHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-4-cyanobenzamide
• IUPAC Traditional name: N-(4-acetylphenyl)-4-cyanobenzamide
• Synonyms: 4-cyano-N-(4-acetylphenyl)benzamide

Database IDs

• MDL Number: MFCD04544404
• PubChem SID: 164319907
• PubChem CID: 2476967

CALCULATED PROPERTIES

• Acid pKa: 11.298453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4788737
• LogD (pH = 7.4): 2.4788222
• Log P: 2.4788744
• Molar Refractivity: 77.7159 cm^3
• Polarizability: 28.497614 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.155

Product Information

• Purity: 95%