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

• ChemBase ID: 57862
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: C1=CC(=O)N(C1=O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C12H11NO3/c1-2-16-10-5-3-9(4-6-10)13-11(14)7-8-12(13)15/h3-8H,2H2,1H3
• InChIKey: HLQZPKWGAFLVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19077-60-2
• MDL Number: MFCD00458572
• PubChem SID: 162062625
• PubChem CID: 29407

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4448674
• LogD (pH = 7.4): 1.4448683
• Log P: 1.4448683
• Molar Refractivity: 59.2375 cm^3
• Polarizability: 22.358482 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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