1-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230611
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: N1(c2cc(c(cc2)OC)Cl)C(=O)C=CC1=O
• Canonical SMILES: COc1ccc(cc1Cl)N1C(=O)C=CC1=O
• InChI: InChI=1S/C11H8ClNO3/c1-16-9-3-2-7(6-8(9)12)13-10(14)4-5-11(13)15/h2-6H,1H3
• InChIKey: XLCYQOVWGQZQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)pyrrole-2,5-dione
• Synonyms: 1-(3-Chloro-4-methoxy-phenyl)-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD02111570
• PubChem SID: 164286521
• PubChem CID: 866463

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6921041
• LogD (pH = 7.4): 1.6921049
• Log P: 1.692105
• Molar Refractivity: 59.2937 cm^3
• Polarizability: 22.466055 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%