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

• ChemBase ID: 270786
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: c1(c(=O)[nH]c2c(c1)CC(C(CC)(C)C)CC2)C#N
• Canonical SMILES: CCC(C1CCc2c(C1)cc(c(=O)[nH]2)C#N)(C)C
• InChI: InChI=1S/C15H20N2O/c1-4-15(2,3)12-5-6-13-10(8-12)7-11(9-16)14(18)17-13/h7,12H,4-6,8H2,1-3H3,(H,17,18)
• InChIKey: FWVFHRCRZXSAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16437744
• PubChem SID: 164326696
• PubChem CID: 50987815

CALCULATED PROPERTIES

• Acid pKa: 7.8990226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5392106
• LogD (pH = 7.4): 2.4365962
• Log P: 2.5407424
• Molar Refractivity: 73.2971 cm^3
• Polarizability: 27.465796 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.263

Product Information

• Purity: 95%