3-methylpyrrolidine-2,5-dione

• ChemBase ID: 261896
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: N1C(=O)C(CC1=O)C
• Canonical SMILES: O=C1CC(C(=O)N1)C
• InChI: InChI=1S/C5H7NO2/c1-3-2-4(7)6-5(3)8/h3H,2H2,1H3,(H,6,7,8)
• InChIKey: KAJJUFUPJGVIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-methylpyrrolidine-2,5-dione
• Synonyms: 3-methylpyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD09991729
• PubChem SID: 164317806
• PubChem CID: 138540

CALCULATED PROPERTIES

• Acid pKa: 10.163106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.45049462
• LogD (pH = 7.4): -0.45122543
• Log P: -0.4504853
• Molar Refractivity: 26.8559 cm^3
• Polarizability: 10.563849 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.653

Product Information

• Purity: 95%