3-acetyl-1,2-dihydropyridin-2-one

• ChemBase ID: 287626
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: CC(=O)c1ccc[nH]c1=O
• Canonical SMILES: CC(=O)c1ccc[nH]c1=O
• InChI: InChI=1S/C7H7NO2/c1-5(9)6-3-2-4-8-7(6)10/h2-4H,1H3,(H,8,10)
• InChIKey: PYKHYSXTVOVOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-acetyl-1H-pyridin-2-one
• Synonyms: 3-Acetyl-2(1H)-pyridinone

Database IDs

• CAS Number: 62838-65-7
• PubChem SID: 180673157
• PubChem CID: 12326826

CALCULATED PROPERTIES

• Acid pKa: 10.848343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.066271216
• LogD (pH = 7.4): -0.0664065
• Log P: -0.06626949
• Molar Refractivity: 37.6707 cm^3
• Polarizability: 13.71483 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%