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

• ChemBase ID: 60904
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: N1(C(=O)C(=C(C1=O)Cl)Cl)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1N1C(=O)C(=C(C1=O)Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-2-18-8-6-4-3-5-7(8)15-11(16)9(13)10(14)12(15)17/h3-6H,2H2,1H3
• InChIKey: DSUWYIVXPBNPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-(2-ethoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-(2-ethoxyphenyl)pyrrole-2,5-dione
• Synonyms: 3,4-Dichloro-1-(2-ethoxyphenyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD04990310
• PubChem SID: 162026645
• PubChem CID: 724954

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2227728
• LogD (pH = 7.4): 2.2227728
• Log P: 2.2227728
• Molar Refractivity: 68.8201 cm^3
• Polarizability: 26.16892 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