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

• ChemBase ID: 230661
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: N1(c2cc(ccc2OC)OC)C(=O)C=CC1=O
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)C=CC1=O)OC
• InChI: InChI=1S/C12H11NO4/c1-16-8-3-4-10(17-2)9(7-8)13-11(14)5-6-12(13)15/h3-7H,1-2H3
• InChIKey: FKTMIANXGGJMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40783-24-2
• MDL Number: MFCD00175797
• PubChem SID: 164286571
• PubChem CID: 616263

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93038845
• LogD (pH = 7.4): 0.93038905
• Log P: 0.93038905
• Molar Refractivity: 60.9521 cm^3
• Polarizability: 23.068375 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.268

Product Information

• Purity: 95%