1-(2,4,6-trichlorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 287364
• Molecular Formular: C10H4Cl3NO2
• Molecular Mass: 276.50326
• Monoisotopic Mass: 274.93076141
• SMILES: O=C1C=CC(=O)N1c1c(Cl)cc(Cl)cc1Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)N1C(=O)C=CC1=O
• InChI: InChI=1S/C10H4Cl3NO2/c11-5-3-6(12)10(7(13)4-5)14-8(15)1-2-9(14)16/h1-4H
• InChIKey: VHZJMAJCUAWIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,6-trichlorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,4,6-trichlorophenyl)pyrrole-2,5-dione
• Synonyms: 1-(2,4,6-Trichlorophenyl)-1H-pyrrole-2,5-dione

Database IDs

• CAS Number: 13167-25-4
• PubChem SID: 180672895
• PubChem CID: 83195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0578651
• LogD (pH = 7.4): 3.0578656
• Log P: 3.0578656
• Molar Refractivity: 62.4401 cm^3
• Polarizability: 23.8303 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%