1-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230613
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: N1(c2c(cc(c(c2)C)Cl)OC)C(=O)C=CC1=O
• Canonical SMILES: COc1cc(Cl)c(cc1N1C(=O)C=CC1=O)C
• InChI: InChI=1S/C12H10ClNO3/c1-7-5-9(10(17-2)6-8(7)13)14-11(15)3-4-12(14)16/h3-6H,1-2H3
• InChIKey: MLCLPRDEYYUNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03966893
• PubChem SID: 164286523
• PubChem CID: 2392335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2055256
• LogD (pH = 7.4): 2.2055264
• Log P: 2.2055264
• Molar Refractivity: 64.3349 cm^3
• Polarizability: 24.202263 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.661

Product Information

• Purity: 95%