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

• ChemBase ID: 272737
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(c(=O)[nH]c2c(c1)CC(CC2)C)C#N
• Canonical SMILES: N#Cc1cc2CC(C)CCc2[nH]c1=O
• InChI: InChI=1S/C11H12N2O/c1-7-2-3-10-8(4-7)5-9(6-12)11(14)13-10/h5,7H,2-4H2,1H3,(H,13,14)
• InChIKey: HAKGMNDLRXMAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16070467
• PubChem SID: 164328647
• PubChem CID: 53549797

CALCULATED PROPERTIES

• Acid pKa: 7.899082
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0630071
• LogD (pH = 7.4): 0.96040493
• Log P: 1.0645387
• Molar Refractivity: 55.0714 cm^3
• Polarizability: 20.102669 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.407

Product Information

• Purity: 95%