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

• ChemBase ID: 61262
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: N1(C(=O)C=CC1=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C11H9NO2/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(12)14/h2-7H,1H3
• InChIKey: PRZFFHNZHXGTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20299-79-0
• MDL Number: MFCD00047117
• PubChem SID: 162027003
• PubChem CID: 247652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7591522
• LogD (pH = 7.4): 1.759153
• Log P: 1.759153
• Molar Refractivity: 53.0669 cm^3
• Polarizability: 19.752077 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