1-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61298
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: N1(c2cc(c(c(c2)OC)OC)OC)C(=O)C=CC1=O
• Canonical SMILES: COc1cc(cc(c1OC)OC)N1C(=O)C=CC1=O
• InChI: InChI=1S/C13H13NO5/c1-17-9-6-8(7-10(18-2)13(9)19-3)14-11(15)4-5-12(14)16/h4-7H,1-3H3
• InChIKey: AWGJOMPQVIXUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
• Synonyms: 1-(3,4,5-Trimethoxyphenyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00174960
• PubChem SID: 162027039
• PubChem CID: 2731140

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.77271694
• LogD (pH = 7.4): 0.7727178
• Log P: 0.7727178
• Molar Refractivity: 67.4153 cm^3
• Polarizability: 25.618391 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false