1-butyl-3-oxo-2H,3H,5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile

• ChemBase ID: 191354
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(c2c(c([nH]c1=O)CCCC)CCC2)C#N
• Canonical SMILES: CCCCc1[nH]c(=O)c(c2c1CCC2)C#N
• InChI: InChI=1S/C13H16N2O/c1-2-3-7-12-10-6-4-5-9(10)11(8-14)13(16)15-12/h2-7H2,1H3,(H,15,16)
• InChIKey: DGOYWBYOQKJDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-oxo-2H,3H,5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile
• IUPAC Traditional name: 1-butyl-3-oxo-2H,5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile

Database IDs

• PubChem SID: 164247264
• PubChem CID: 1575021

CALCULATED PROPERTIES

• Acid pKa: 8.1800995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9092155
• LogD (pH = 7.4): 1.85149
• Log P: 1.9100182
• Molar Refractivity: 64.0068 cm^3
• Polarizability: 23.782505 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds