pyrrolidine-2,4-dione

• ChemBase ID: 795811
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: N1C(=O)CC(=O)C1
• Canonical SMILES: O=C1NCC(=O)C1
• InChI: InChI=1S/C4H5NO2/c6-3-1-4(7)5-2-3/h1-2H2,(H,5,7)
• InChIKey: DOQJUNNMZNNQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-2,4-dione
• IUPAC Traditional name: pyrrolidine-2,4-dione
• Synonyms: Pyrrolidine-2,4-dione

Database IDs

• CAS Number: 37772-89-7

CALCULATED PROPERTIES

• Acid pKa: 10.065517
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.88344103
• LogD (pH = 7.4): -0.88436323
• Log P: -0.8834293
• Molar Refractivity: 22.6987 cm^3
• Polarizability: 8.751042 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%