2-(6-fluoro-4-oxo-1,4-dihydroquinolin-1-yl)acetonitrile

• ChemBase ID: 123730
• Molecular Formular: C11H7FN2O
• Molecular Mass: 202.1844832
• Monoisotopic Mass: 202.05424107
• SMILES: c12c(n(ccc1=O)CC#N)ccc(c2)F
• Canonical SMILES: N#CCn1ccc(=O)c2c1ccc(c2)F
• InChI: InChI=1S/C11H7FN2O/c12-8-1-2-10-9(7-8)11(15)3-5-14(10)6-4-13/h1-3,5,7H,6H2
• InChIKey: SYLNARRQZOCFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoro-4-oxo-1,4-dihydroquinolin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(6-fluoro-4-oxoquinolin-1-yl)acetonitrile
• Synonyms: 2-(6-fluoro-4-oxoquinolin-1(4H)-yl)acetonitrile

Database IDs

• PubChem SID: 162218083
• PubChem CID: 43839870

CALCULATED PROPERTIES

• Acid pKa: 16.41499
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4644965
• LogD (pH = 7.4): 1.4644965
• Log P: 1.4644965
• Molar Refractivity: 54.5338 cm^3
• Polarizability: 19.300055 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true