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

• ChemBase ID: 61268
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: N1(C(=O)C=CC1=O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1N1C(=O)C=CC1=O
• InChI: InChI=1S/C12H11NO3/c1-2-16-10-6-4-3-5-9(10)13-11(14)7-8-12(13)15/h3-8H,2H2,1H3
• InChIKey: RRXDDBJMCPRNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00030662
• PubChem SID: 162027009
• PubChem CID: 300884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4448676
• LogD (pH = 7.4): 1.4448683
• Log P: 1.4448683
• Molar Refractivity: 59.2375 cm^3
• Polarizability: 22.360853 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false