2-(8-chloro-4-oxo-1,4-dihydroquinolin-1-yl)acetonitrile

• ChemBase ID: 123729
• Molecular Formular: C11H7ClN2O
• Molecular Mass: 218.63908
• Monoisotopic Mass: 218.02469053
• SMILES: c12c(c(=O)ccn1CC#N)cccc2Cl
• Canonical SMILES: N#CCn1ccc(=O)c2c1c(Cl)ccc2
• InChI: InChI=1S/C11H7ClN2O/c12-9-3-1-2-8-10(15)4-6-14(7-5-13)11(8)9/h1-4,6H,7H2
• InChIKey: ZYKGLOWQNIRSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-chloro-4-oxo-1,4-dihydroquinolin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(8-chloro-4-oxoquinolin-1-yl)acetonitrile
• Synonyms: 2-(8-chloro-4-oxoquinolin-1(4H)-yl)acetonitrile

Database IDs

• PubChem SID: 162218082
• PubChem CID: 43839867

CALCULATED PROPERTIES

• Acid pKa: 16.52173
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9258392
• LogD (pH = 7.4): 1.9258392
• Log P: 1.9258392
• Molar Refractivity: 59.1222 cm^3
• Polarizability: 21.490149 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true