2H,4H,5H,6H-cyclopenta[c]pyrrol-4-one

• ChemBase ID: 239442
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: c12c(c[nH]c2)CCC1=O
• Canonical SMILES: C1CC(=O)c2c1c[nH]c2
• InChI: InChI=1S/C7H7NO/c9-7-2-1-5-3-8-4-6(5)7/h3-4,8H,1-2H2
• InChIKey: QJPNSFLVUNNYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,4H,5H,6H-cyclopenta[c]pyrrol-4-one
• IUPAC Traditional name: 2H,5H,6H-cyclopenta[c]pyrrol-4-one
• Synonyms: 2H,4H,5H,6H-cyclopenta[c]pyrrol-4-one

Database IDs

• MDL Number: MFCD05664033
• PubChem SID: 164295352
• PubChem CID: 45092493

CALCULATED PROPERTIES

• Acid pKa: 14.472367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9164401
• LogD (pH = 7.4): 0.91644007
• Log P: 0.9164401
• Molar Refractivity: 34.4845 cm^3
• Polarizability: 12.885443 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.73

Product Information

• Purity: 95%