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

• ChemBase ID: 272607
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: c1(c(=O)[nH]c2c(c1)CC(C(C)(C)C)CC2)C#N
• Canonical SMILES: N#Cc1cc2CC(CCc2[nH]c1=O)C(C)(C)C
• InChI: InChI=1S/C14H18N2O/c1-14(2,3)11-4-5-12-9(7-11)6-10(8-15)13(17)16-12/h6,11H,4-5,7H2,1-3H3,(H,16,17)
• InChIKey: VNBVTUUAQZOGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16437743
• PubChem SID: 164328517
• PubChem CID: 50986355

CALCULATED PROPERTIES

• Acid pKa: 7.899023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0946417
• LogD (pH = 7.4): 1.9920276
• Log P: 2.0961735
• Molar Refractivity: 68.6961 cm^3
• Polarizability: 25.623802 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.734

Product Information

• Purity: 95%