N-(3-acetylphenyl)pyridine-4-carboxamide

• ChemBase ID: 27467
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C14H12N2O2/c1-10(17)12-3-2-4-13(9-12)16-14(18)11-5-7-15-8-6-11/h2-9H,1H3,(H,16,18)
• InChIKey: KRJADIRBSSTLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)pyridine-4-carboxamide
• Synonyms: N-(3-Acetylphenyl)isonicotinamide

Database IDs

• MDL Number: MFCD01327720
• PubChem SID: 160990774
• PubChem CID: 845536

CALCULATED PROPERTIES

• Acid pKa: 10.670197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4048656
• LogD (pH = 7.4): 1.4048812
• Log P: 1.4051057
• Molar Refractivity: 69.8374 cm^3
• Polarizability: 25.771784 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false