1-cyclopropyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 252029
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: N1(C(=O)C=CC1=O)C1CC1
• Canonical SMILES: O=C1C=CC(=O)N1C1CC1
• InChI: InChI=1S/C7H7NO2/c9-6-3-4-7(10)8(6)5-1-2-5/h3-5H,1-2H2
• InChIKey: BJALBKKIIRSGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-cyclopropylpyrrole-2,5-dione
• Synonyms: 1-cyclopropyl-1H-pyrrole-2,5-dione

Database IDs

• CAS Number: 28001-33-4
• MDL Number: MFCD05662910
• PubChem SID: 164307939
• PubChem CID: 1516407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.05333768
• LogD (pH = 7.4): 0.05333768
• Log P: 0.05333768
• Molar Refractivity: 35.4593 cm^3
• Polarizability: 13.250952 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 0.084

Product Information

• Purity: 95%