1-benzoyl-1,2-dihydroquinoline-2-carbonitrile

• ChemBase ID: 109825
• Molecular Formular: C17H12N2O
• Molecular Mass: 260.28998
• Monoisotopic Mass: 260.09496301
• SMILES: O=C(N1C(C=Cc2ccccc12)C#N)c1ccccc1
• Canonical SMILES: N#CC1C=Cc2c(N1C(=O)c1ccccc1)cccc2
• InChI: InChI=1S/C17H12N2O/c18-12-15-11-10-13-6-4-5-9-16(13)19(15)17(20)14-7-2-1-3-8-14/h1-11,15H
• InChIKey: ISINJAULVPSFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-1,2-dihydroquinoline-2-carbonitrile
• IUPAC Traditional name: 1-benzoyl-2H-quinoline-2-carbonitrile
• Synonyms: 1-BENZOYL-2-CYANO-1,2-DIHYDROQUINOLINE

Database IDs

• CAS Number: 13721-17-0
• PubChem SID: 162095407
• PubChem CID: 26219

CALCULATED PROPERTIES

• Acid pKa: 8.353296
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0376203
• LogD (pH = 7.4): 2.9924273
• Log P: 3.038228
• Molar Refractivity: 78.3898 cm^3
• Polarizability: 29.254114 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true