2-oxo-6-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

• ChemBase ID: 270736
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: c1(c(=O)[nH]c2c(c1)CC(CC2)c1ccccc1)C#N
• Canonical SMILES: N#Cc1cc2CC(CCc2[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C16H14N2O/c17-10-14-9-13-8-12(11-4-2-1-3-5-11)6-7-15(13)18-16(14)19/h1-5,9,12H,6-8H2,(H,18,19)
• InChIKey: DSRINXYIXGEMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-oxo-6-phenyl-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• Synonyms: 2-oxo-6-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD16437734
• PubChem SID: 164326646
• PubChem CID: 50990317

CALCULATED PROPERTIES

• Acid pKa: 7.898311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1968083
• LogD (pH = 7.4): 2.0940502
• Log P: 2.1983428
• Molar Refractivity: 75.1664 cm^3
• Polarizability: 27.777115 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%