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

• ChemBase ID: 99474
• Molecular Formular: C12H7FN2O
• Molecular Mass: 214.1951832
• Monoisotopic Mass: 214.05424107
• SMILES: n1(c2ccc(cc2)F)cccc(c1=O)C#N
• Canonical SMILES: N#Cc1cccn(c1=O)c1ccc(cc1)F
• InChI: InChI=1S/C12H7FN2O/c13-10-3-5-11(6-4-10)15-7-1-2-9(8-14)12(15)16/h1-7H
• InChIKey: HXOAMKBZUPAIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-oxopyridine-3-carbonitrile
• Synonyms: 1,2-Dihydro-1-(4-fluorophenyl)-2-oxopyridine-3-carbonitrile; 3-Cyano-1,2-dihydro-1-(4-fluorophenyl)-2-oxopyridine; 1-(4-Fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 929000-74-8
• MDL Number: MFCD09258781
• PubChem SID: 162085739
• PubChem CID: 26986022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.853057
• LogD (pH = 7.4): 1.853057
• Log P: 1.853057
• Molar Refractivity: 57.9896 cm^3
• Polarizability: 20.88761 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%