6-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 272186
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1(c(=O)[nH]c(cc1)c1cc(c(cc1)OC)OC)C#N
• Canonical SMILES: COc1ccc(cc1OC)c1ccc(c(=O)[nH]1)C#N
• InChI: InChI=1S/C14H12N2O3/c1-18-12-6-4-9(7-13(12)19-2)11-5-3-10(8-15)14(17)16-11/h3-7H,1-2H3,(H,16,17)
• InChIKey: AWYLHYQTMKXTLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-(3,4-dimethoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD12210507
• PubChem SID: 164328096
• PubChem CID: 15575660

CALCULATED PROPERTIES

• Acid pKa: 7.044363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.800468
• LogD (pH = 7.4): 0.39690554
• Log P: 0.8112825
• Molar Refractivity: 71.7084 cm^3
• Polarizability: 26.336525 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%