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

• ChemBase ID: 115000
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: [nH]1c(c2c(OC)cccc2)ccc(c1=O)C#N
• Canonical SMILES: COc1ccccc1c1ccc(c(=O)[nH]1)C#N
• InChI: InChI=1S/C13H10N2O2/c1-17-12-5-3-2-4-10(12)11-7-6-9(8-14)13(16)15-11/h2-7H,1H3,(H,15,16)
• InChIKey: BUSZQHDWBAPALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16435453
• PubChem SID: 162101346
• PubChem CID: 12968695

CALCULATED PROPERTIES

• Acid pKa: 6.968493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9561131
• LogD (pH = 7.4): 0.51725805
• Log P: 0.9689538
• Molar Refractivity: 65.2452 cm^3
• Polarizability: 23.806023 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.938

Product Information

• Purity: 95+%