1,3-dimethyl 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzene-1,3-dicarboxylate

• ChemBase ID: 61282
• Molecular Formular: C14H11NO6
• Molecular Mass: 289.24024
• Monoisotopic Mass: 289.05863708
• SMILES: N1(c2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)C=CC1=O
• Canonical SMILES: COC(=O)c1cc(cc(c1)N1C(=O)C=CC1=O)C(=O)OC
• InChI: InChI=1S/C14H11NO6/c1-20-13(18)8-5-9(14(19)21-2)7-10(6-8)15-11(16)3-4-12(15)17/h3-7H,1-2H3
• InChIKey: QZCCNDIHBWMEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-(2,5-dioxopyrrol-1-yl)benzene-1,3-dicarboxylate
• Synonyms: Dimethyl 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-isophthalate

Database IDs

• MDL Number: MFCD01798099
• PubChem SID: 162027023
• PubChem CID: 888790

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2526847
• LogD (pH = 7.4): 1.2526855
• Log P: 1.2526855
• Molar Refractivity: 72.0763 cm^3
• Polarizability: 26.963066 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false