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

• ChemBase ID: 272703
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: [nH]1c2c(cc(c1=O)C#N)CCCC2C
• Canonical SMILES: N#Cc1cc2CCCC(c2[nH]c1=O)C
• InChI: InChI=1S/C11H12N2O/c1-7-3-2-4-8-5-9(6-12)11(14)13-10(7)8/h5,7H,2-4H2,1H3,(H,13,14)
• InChIKey: ZCFQZMQMWHPBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16070471
• PubChem SID: 164328613
• PubChem CID: 50987785

CALCULATED PROPERTIES

• Acid pKa: 7.870832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1408582
• LogD (pH = 7.4): 1.0324076
• Log P: 1.1424925
• Molar Refractivity: 54.9944 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%