1-(3,4-dimethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61272
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: N1(c2cc(c(cc2)C)C)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H11NO2/c1-8-3-4-10(7-9(8)2)13-11(14)5-6-12(13)15/h3-7H,1-2H3
• InChIKey: QIFBMDXYCWMHJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)pyrrole-2,5-dione
• Synonyms: N-(3,4-Dimethylphenyl)maleimide; 1-(3,4-Dimethylphenyl)-1H-pyrrole-2,5-dione

Database IDs

• CAS Number: 64059-57-0
• MDL Number: MFCD00022573
• PubChem SID: 162027013
• PubChem CID: 608506

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2725735
• LogD (pH = 7.4): 2.2725744
• Log P: 2.2725744
• Molar Refractivity: 58.1081 cm^3
• Polarizability: 21.514683 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false