3,4-dichloro-1-[(3-chlorophenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 252950
• Molecular Formular: C11H6Cl3NO2
• Molecular Mass: 290.52984
• Monoisotopic Mass: 288.94641148
• SMILES: N1(C(=O)C(=C(C1=O)Cl)Cl)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1C(=O)C(=C(C1=O)Cl)Cl
• InChI: InChI=1S/C11H6Cl3NO2/c12-7-3-1-2-6(4-7)5-15-10(16)8(13)9(14)11(15)17/h1-4H,5H2
• InChIKey: COKVSADPWHRIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-[(3-chlorophenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-[(3-chlorophenyl)methyl]pyrrole-2,5-dione
• Synonyms: 3,4-dichloro-1-(3-chlorobenzyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD08691253
• PubChem SID: 164308860
• PubChem CID: 16227526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6941955
• LogD (pH = 7.4): 2.6941955
• Log P: 2.6941955
• Molar Refractivity: 67.2481 cm^3
• Polarizability: 25.573519 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.247

Product Information

• Purity: 95%