5-(4-methoxyphenyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 80300
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: n1(cc(c2ccc(cc2)OC)ccc1=O)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C13H13NO2/c1-14-9-11(5-8-13(14)15)10-3-6-12(16-2)7-4-10/h3-9H,1-2H3
• InChIKey: XRUSRFWOPHJEFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1-methylpyridin-2-one
• Synonyms: 5-(4-Methoxyphenyl)-1-methylpyridin-2(1H)-one

Database IDs

• MDL Number: MFCD09907673
• PubChem SID: 162067420
• PubChem CID: 44118834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5987653
• LogD (pH = 7.4): 1.5987653
• Log P: 1.5987653
• Molar Refractivity: 63.7822 cm^3
• Polarizability: 23.960035 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant