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

• ChemBase ID: 270725
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(c(=O)[nH]c2c(c1)CC(CC2)CCC)C#N
• Canonical SMILES: CCCC1Cc2cc(C#N)c(=O)[nH]c2CC1
• InChI: InChI=1S/C13H16N2O/c1-2-3-9-4-5-12-10(6-9)7-11(8-14)13(16)15-12/h7,9H,2-6H2,1H3,(H,15,16)
• InChIKey: VRGPJXPSLBUITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16070456
• PubChem SID: 164326635
• PubChem CID: 50987870

CALCULATED PROPERTIES

• Acid pKa: 7.899062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9521444
• LogD (pH = 7.4): 1.8495382
• Log P: 1.9536761
• Molar Refractivity: 64.2734 cm^3
• Polarizability: 23.782505 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%