3,4-dichloro-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 82101
• Molecular Formular: C5H3Cl2NO2
• Molecular Mass: 179.98882
• Monoisotopic Mass: 178.9540837
• SMILES: N1(C(=O)C(=C(C1=O)Cl)Cl)C
• Canonical SMILES: O=C1N(C)C(=O)C(=C1Cl)Cl
• InChI: InChI=1S/C5H3Cl2NO2/c1-8-4(9)2(6)3(7)5(8)10/h1H3
• InChIKey: PYOLPWAVSYVLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-methylpyrrole-2,5-dione
• Synonyms: 3,4-dichloro-1-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00830725
• PubChem SID: 162069220
• PubChem CID: 14293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.36567777
• LogD (pH = 7.4): 0.36567777
• Log P: 0.36567777
• Molar Refractivity: 37.8307 cm^3
• Polarizability: 14.222987 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true