1-(2,4-dimethoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61286
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(c2c(cc(cc2)OC)OC)C(=O)C=CC1=O
• Canonical SMILES: COc1cc(OC)ccc1N1C(=O)C=CC1=O
• InChI: InChI=1S/C12H11NO4/c1-16-8-3-4-9(10(7-8)17-2)13-11(14)5-6-12(13)15/h3-7H,1-2H3
• InChIKey: FZOPHURHMRGGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2,4-dimethoxyphenyl)pyrrole-2,5-dione
• Synonyms: 1-(2,4-Dimethoxyphenyl)-1H-pyrrole-2,5-dione; 1-(2,4-Dimethoxy-phenyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 67154-42-1
• MDL Number: MFCD00175283
• PubChem SID: 162027027
• PubChem CID: 708946

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93038833
• LogD (pH = 7.4): 0.93038905
• Log P: 0.93038905
• Molar Refractivity: 60.9521 cm^3
• Polarizability: 23.068459 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.268

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%