1H,4H,5H,6H-cyclopenta[b]pyrrol-5-one

• ChemBase ID: 53121
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: [nH]1c2c(cc1)CC(=O)C2
• Canonical SMILES: O=C1Cc2c(C1)cc[nH]2
• InChI: InChI=1S/C7H7NO/c9-6-3-5-1-2-8-7(5)4-6/h1-2,8H,3-4H2
• InChIKey: VDDBFIHHHZORFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,5H,6H-cyclopenta[b]pyrrol-5-one
• IUPAC Traditional name: 1H,4H,6H-cyclopenta[b]pyrrol-5-one
• Synonyms: 4,6-Dihydro-cyclopenta[b]pyrrol-5(1H)-one

Database IDs

• CAS Number: 313663-81-9
• MDL Number: MFCD12923527
• PubChem SID: 162057884
• PubChem CID: 12034892

CALCULATED PROPERTIES

• Acid pKa: 14.748062
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.80159885
• LogD (pH = 7.4): 0.80159885
• Log P: 0.80159885
• Molar Refractivity: 34.2169 cm^3
• Polarizability: 12.897716 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%