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

• ChemBase ID: 114998
• Molecular Formular: C12H7FN2O
• Molecular Mass: 214.1951832
• Monoisotopic Mass: 214.05424107
• SMILES: [nH]1c(c2c(F)cccc2)ccc(c1=O)C#N
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1ccccc1F
• InChI: InChI=1S/C12H7FN2O/c13-10-4-2-1-3-9(10)11-6-5-8(7-14)12(16)15-11/h1-6H,(H,15,16)
• InChIKey: SEDFCOOAHOJVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16069791
• PubChem SID: 162099804
• PubChem CID: 45496331

CALCULATED PROPERTIES

• Acid pKa: 6.946859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2558432
• LogD (pH = 7.4): 0.8069296
• Log P: 1.269327
• Molar Refractivity: 58.9984 cm^3
• Polarizability: 20.97009 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.135

Product Information

• Purity: 95+%