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

• ChemBase ID: 39667
• Molecular Formular: C12H7FN2O
• Molecular Mass: 214.1951832
• Monoisotopic Mass: 214.05424107
• SMILES: c1cc(ccc1c1ccc(c(=O)[nH]1)C#N)F
• Canonical SMILES: N#Cc1ccc([nH]c1=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H7FN2O/c13-10-4-1-8(2-5-10)11-6-3-9(7-14)12(16)15-11/h1-6H,(H,15,16)
• InChIKey: PYJGVVJYSZCUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-(4-Fluorophenyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile; 6-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 31755-80-3
• MDL Number: MFCD00202736
• PubChem SID: 161002974
• PubChem CID: 2765203

CALCULATED PROPERTIES

• Acid pKa: 7.049811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2586453
• LogD (pH = 7.4): 0.8576097
• Log P: 1.269327
• Molar Refractivity: 58.9984 cm^3
• Polarizability: 20.967815 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C
• Partition Coefficient: 2.137

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%