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

• ChemBase ID: 263141
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: N1(C(=O)C(=CC1=O)C)C
• Canonical SMILES: CC1=CC(=O)N(C1=O)C
• InChI: InChI=1S/C6H7NO2/c1-4-3-5(8)7(2)6(4)9/h3H,1-2H3
• InChIKey: HZSAZNPWHKCGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11643091
• PubChem SID: 164319051
• PubChem CID: 12412995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.01667637
• LogD (pH = 7.4): -0.01667637
• Log P: -0.01667637
• Molar Refractivity: 32.6052 cm^3
• Polarizability: 12.134697 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.339

Product Information

• Purity: 95%