2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile

• ChemBase ID: 196597
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C#N
• Canonical SMILES: N#Cc1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C9H8N2O/c10-5-7-4-6-2-1-3-8(6)11-9(7)12/h4H,1-3H2,(H,11,12)
• InChIKey: CNZRRQHIZFDOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03851982
• PubChem SID: 164252507
• PubChem CID: 907352

CALCULATED PROPERTIES

• Acid pKa: 7.8995814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33142114
• LogD (pH = 7.4): 0.22891988
• Log P: 0.332951
• Molar Refractivity: 45.9218 cm^3
• Polarizability: 16.42826 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.329

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds