2-oxo-6-(propan-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

• ChemBase ID: 272633
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(c(=O)[nH]c2c(c1)CC(CC2)C(C)C)C#N
• Canonical SMILES: CC(C1CCc2c(C1)cc(c(=O)[nH]2)C#N)C
• InChI: InChI=1S/C13H16N2O/c1-8(2)9-3-4-12-10(5-9)6-11(7-14)13(16)15-12/h6,8-9H,3-5H2,1-2H3,(H,15,16)
• InChIKey: LHSYJVGKRRPUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(propan-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 6-isopropyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
• Synonyms: 2-oxo-6-(propan-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD16853429
• PubChem SID: 164328543
• PubChem CID: 50986554

CALCULATED PROPERTIES

• Acid pKa: 7.8990426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7945948
• LogD (pH = 7.4): 1.6919847
• Log P: 1.7961265
• Molar Refractivity: 64.221 cm^3
• Polarizability: 23.782505 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%