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

• ChemBase ID: 262907
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C#N
• Canonical SMILES: N#Cc1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C10H10N2O/c11-6-8-5-7-3-1-2-4-9(7)12-10(8)13/h5H,1-4H2,(H,12,13)
• InChIKey: JSLZOLIKGOFOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4241-13-8
• MDL Number: MFCD00971266; MFCD00997079
• PubChem SID: 164318817
• PubChem CID: 2768260

CALCULATED PROPERTIES

• Acid pKa: 7.8996987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7759902
• LogD (pH = 7.4): 0.6735127
• Log P: 0.77751964
• Molar Refractivity: 50.5228 cm^3
• Polarizability: 18.26461 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 0.888

Product Information

• Purity: 95%