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

• ChemBase ID: 118692
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: c1(c(=O)[nH]c(cc1)c1ccc(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C#N
• InChI: InChI=1S/C13H10N2O2/c1-17-11-5-2-9(3-6-11)12-7-4-10(8-14)13(16)15-12/h2-7H,1H3,(H,15,16)
• InChIKey: YJDWXUFFZLKITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00215116
• PubChem SID: 162102953
• PubChem CID: 813558

CALCULATED PROPERTIES

• Acid pKa: 7.0530777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9583509
• LogD (pH = 7.4): 0.5588296
• Log P: 0.9689538
• Molar Refractivity: 65.2452 cm^3
• Polarizability: 23.803596 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.94

Product Information

• Purity: 95+%