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

• ChemBase ID: 27460
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: C(=O)(c1cnccc1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(c1cccnc1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H12N2O2/c1-10(17)11-4-6-13(7-5-11)16-14(18)12-3-2-8-15-9-12/h2-9H,1H3,(H,16,18)
• InChIKey: YIWLVFFTMWIVIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00441250
• PubChem SID: 160990767
• PubChem CID: 673698

CALCULATED PROPERTIES

• Acid pKa: 10.925844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4011607
• LogD (pH = 7.4): 1.4049327
• Log P: 1.4051057
• Molar Refractivity: 69.8374 cm^3
• Polarizability: 25.771631 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