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

• ChemBase ID: 272613
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(c(=O)[nH]c2c(c1)CC(CC2)CC)C#N
• Canonical SMILES: CCC1Cc2cc(C#N)c(=O)[nH]c2CC1
• InChI: InChI=1S/C12H14N2O/c1-2-8-3-4-11-9(5-8)6-10(7-13)12(15)14-11/h6,8H,2-5H2,1H3,(H,14,15)
• InChIKey: ZEZAADUKABWSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16070464
• PubChem SID: 164328523
• PubChem CID: 50987858

CALCULATED PROPERTIES

• Acid pKa: 7.8990626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5075758
• LogD (pH = 7.4): 1.4049696
• Log P: 1.5091075
• Molar Refractivity: 59.6724 cm^3
• Polarizability: 21.942059 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.936

Product Information

• Purity: 95%