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

• ChemBase ID: 115001
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: c1(c(=O)[nH]c(cc1)c1cc(OC)ccc1)C#N
• Canonical SMILES: COc1cccc(c1)c1ccc(c(=O)[nH]1)C#N
• InChI: InChI=1S/C13H10N2O2/c1-17-11-4-2-3-9(7-11)12-6-5-10(8-14)13(16)15-12/h2-7H,1H3,(H,15,16)
• InChIKey: XTPHTAULHCTSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00215117
• PubChem SID: 162099860
• PubChem CID: 2767147

CALCULATED PROPERTIES

• Acid pKa: 7.036922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95795536
• LogD (pH = 7.4): 0.55093867
• Log P: 0.9689538
• Molar Refractivity: 65.2452 cm^3
• Polarizability: 23.804363 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.977

Product Information

• Purity: 95+%