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

• ChemBase ID: 114997
• Molecular Formular: C12H6F2N2O
• Molecular Mass: 232.1856464
• Monoisotopic Mass: 232.04481926
• SMILES: c1([nH]c(=O)c(cc1)C#N)c1c(cc(cc1)F)F
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1ccc(cc1F)F
• InChI: InChI=1S/C12H6F2N2O/c13-8-2-3-9(10(14)5-8)11-4-1-7(6-15)12(17)16-11/h1-5H,(H,16,17)
• InChIKey: ALZPGFAJECVJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16435472
• PubChem SID: 162100336
• PubChem CID: 45496330

CALCULATED PROPERTIES

• Acid pKa: 6.9510136
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.398671
• LogD (pH = 7.4): 0.9516876
• Log P: 1.4120289
• Molar Refractivity: 59.2148 cm^3
• Polarizability: 20.731327 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.325

Product Information

• Purity: 95+%