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

• ChemBase ID: 123989
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c12c(n(ccc1=O)CC#N)cccc2
• Canonical SMILES: N#CCn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C11H8N2O/c12-6-8-13-7-5-11(14)9-3-1-2-4-10(9)13/h1-5,7H,8H2
• InChIKey: WGARQRPOAGYPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218342
• PubChem CID: 43839864

CALCULATED PROPERTIES

• Acid pKa: 16.669567
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3217945
• LogD (pH = 7.4): 1.3217945
• Log P: 1.3217945
• Molar Refractivity: 54.3174 cm^3
• Polarizability: 19.592468 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true