1-(5-chloro-2-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61289
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: N1(c2cc(ccc2C)Cl)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1cc(Cl)ccc1C
• InChI: InChI=1S/C11H8ClNO2/c1-7-2-3-8(12)6-9(7)13-10(14)4-5-11(13)15/h2-6H,1H3
• InChIKey: USHHDORZAHXENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(5-chloro-2-methylphenyl)pyrrole-2,5-dione
• Synonyms: 1-(5-Chloro-2-methylphenyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00125899
• PubChem SID: 162027030
• PubChem CID: 613525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.363196
• LogD (pH = 7.4): 2.3631976
• Log P: 2.3631976
• Molar Refractivity: 57.8717 cm^3
• Polarizability: 21.650227 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false