3,4-dimethyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 284180
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: N1C(=O)C(=C(C1=O)C)C
• Canonical SMILES: O=C1NC(=O)C(=C1C)C
• InChI: InChI=1S/C6H7NO2/c1-3-4(2)6(9)7-5(3)8/h1-2H3,(H,7,8,9)
• InChIKey: ZTWMBHJPUJJJME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dimethyl-1H-pyrrole-2,5-dione
• Synonyms: 3,4-dimethyl-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD03703466
• PubChem SID: 180669711
• PubChem CID: 28793

CALCULATED PROPERTIES

• Acid pKa: 10.532897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15519407
• LogD (pH = 7.4): 0.15488201
• Log P: 0.15519805
• Molar Refractivity: 32.0656 cm^3
• Polarizability: 12.134697 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.732

Product Information

• Purity: 95%