1-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 92752
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: n1(c2ccc(cc2)OC)cccc(c1=O)C#N
• Canonical SMILES: COc1ccc(cc1)n1cccc(c1=O)C#N
• InChI: InChI=1S/C13H10N2O2/c1-17-12-6-4-11(5-7-12)15-8-2-3-10(9-14)13(15)16/h2-8H,1H3
• InChIKey: BEDGQGYVNVJQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-oxopyridine-3-carbonitrile
• Synonyms: 3-Cyano-1,2-dihydro-1-(4-methoxyphenyl)-2-oxopyridine; 4-(3-Cyano-2-oxopyridin-1(2H)-yl)anisole; 1,2-Dihydro-1-(4-methoxyphenyl)-2-oxopyridine-3-carbonitrile 96%

Database IDs

• CAS Number: 929000-87-3
• MDL Number: MFCD09258785
• PubChem SID: 162079450
• PubChem CID: 26967743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5526837
• LogD (pH = 7.4): 1.5526838
• Log P: 1.5526838
• Molar Refractivity: 64.2364 cm^3
• Polarizability: 23.720993 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful