1-[(4-methylphenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 91533
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: N1(C(=O)C=CC1=O)Cc1ccc(cc1)C
• Canonical SMILES: O=C1C=CC(=O)N1Cc1ccc(cc1)C
• InChI: InChI=1S/C12H11NO2/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(13)15/h2-7H,8H2,1H3
• InChIKey: PKRXXDLNTFLPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
• Synonyms: N-((4-Methylphenyl)methyl)maleimide

Database IDs

• CAS Number: 42867-34-5
• MDL Number: MFCD00114246
• PubChem SID: 162078232
• PubChem CID: 302279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8256676
• LogD (pH = 7.4): 1.8256676
• Log P: 1.8256676
• Molar Refractivity: 57.9019 cm^3
• Polarizability: 21.606766 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant