methyl 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate

• ChemBase ID: 121210
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: N1(c2c(C(=O)OC)cccc2)C(=O)C=CC1=O
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)C=CC1=O
• InChI: InChI=1S/C12H9NO4/c1-17-12(16)8-4-2-3-5-9(8)13-10(14)6-7-11(13)15/h2-7H,1H3
• InChIKey: LCWKOBRYDWGUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
• IUPAC Traditional name: methyl 2-(2,5-dioxopyrrol-1-yl)benzoate
• Synonyms: methyl 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate

Database IDs

• PubChem SID: 162215563
• PubChem CID: 286517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.249208
• LogD (pH = 7.4): 1.2492086
• Log P: 1.2492086
• Molar Refractivity: 60.051 cm^3
• Polarizability: 22.463459 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true