3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile

• ChemBase ID: 309644
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(c2c(c[nH]c1=O)CCCC2)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]cc2c1CCCC2
• InChI: InChI=1S/C10H10N2O/c11-5-9-8-4-2-1-3-7(8)6-12-10(9)13/h6H,1-4H2,(H,12,13)
• InChIKey: IGNWFQOCRCXUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile
• IUPAC Traditional name: 3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
• Synonyms: 3-oxo-2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile

Database IDs

• CAS Number: 53661-31-7
• MDL Number: MFCD00822620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73979354
• LogD (pH = 7.4): 0.665452
• Log P: 0.7408545
• Molar Refractivity: 49.0627 cm^3
• Polarizability: 18.26461 Å^3
• Polar Surface Area: 52.89 Å^2