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

• ChemBase ID: 61291
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: N1(c2cc(ccc2OC)Cl)C(=O)C=CC1=O
• Canonical SMILES: COc1ccc(cc1N1C(=O)C=CC1=O)Cl
• InChI: InChI=1S/C11H8ClNO3/c1-16-9-3-2-7(12)6-8(9)13-10(14)4-5-11(13)15/h2-6H,1H3
• InChIKey: KRYUCWYKHXDVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39900-81-7
• MDL Number: MFCD00176573
• PubChem SID: 162027032
• PubChem CID: 711046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6921043
• LogD (pH = 7.4): 1.6921049
• Log P: 1.692105
• Molar Refractivity: 59.2937 cm^3
• Polarizability: 22.44277 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.162

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%