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

• ChemBase ID: 61170
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1(c2c(c[nH]c1=O)CCC2)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]cc2c1CCC2
• InChI: InChI=1S/C9H8N2O/c10-4-8-7-3-1-2-6(7)5-11-9(8)12/h5H,1-3H2,(H,11,12)
• InChIKey: NJOAFTZTUXUNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 88745-35-1
• MDL Number: MFCD13179035; MFCD20502891
• PubChem SID: 162026911
• PubChem CID: 13157363

CALCULATED PROPERTIES

• Acid pKa: 8.058811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29522482
• LogD (pH = 7.4): 0.22087955
• Log P: 0.29628584
• Molar Refractivity: 44.4617 cm^3
• Polarizability: 16.42826 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false