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

• ChemBase ID: 61267
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: N1(C(=O)C=CC1=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)C=CC1=O
• InChI: InChI=1S/C11H9NO3/c1-15-9-5-3-2-4-8(9)12-10(13)6-7-11(12)14/h2-7H,1H3
• InChIKey: LJDGDRYFCIHDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17392-68-6
• MDL Number: MFCD00022566
• PubChem SID: 162027008
• PubChem CID: 97695

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0880597
• LogD (pH = 7.4): 1.0880603
• Log P: 1.0880604
• Molar Refractivity: 54.4889 cm^3
• Polarizability: 20.526133 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 91°C
• Hydrophobicity(logP): 1.238

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%