1-(oxiran-2-ylmethyl)pyrrolidine-2,5-dione

• ChemBase ID: 273423
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: N1(C(=O)CCC1=O)CC1OC1
• Canonical SMILES: O=C1CCC(=O)N1CC1CO1
• InChI: InChI=1S/C7H9NO3/c9-6-1-2-7(10)8(6)3-5-4-11-5/h5H,1-4H2
• InChIKey: QVNQWADZKGITKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxiran-2-ylmethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(oxiran-2-ylmethyl)pyrrolidine-2,5-dione
• Synonyms: 1-(oxiran-2-ylmethyl)pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD00460358
• PubChem SID: 164329333
• PubChem CID: 15637138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9285289
• LogD (pH = 7.4): -0.9285289
• Log P: -0.9285289
• Molar Refractivity: 35.9228 cm^3
• Polarizability: 14.253895 Å^3
• Polar Surface Area: 49.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.951

Product Information

• Purity: 95%