4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzamide

• ChemBase ID: 121259
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: N1(C(=O)C=CC1=O)c1ccc(C(=O)N)cc1
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C11H8N2O3/c12-11(16)7-1-3-8(4-2-7)13-9(14)5-6-10(13)15/h1-6H,(H2,12,16)
• InChIKey: BLWRWONDAJQQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzamide
• IUPAC Traditional name: 4-(2,5-dioxopyrrol-1-yl)benzamide
• Synonyms: 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzamide

Database IDs

• PubChem SID: 162215612
• PubChem CID: 684544

CALCULATED PROPERTIES

• Acid pKa: 14.170549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09637102
• LogD (pH = 7.4): 0.09637194
• Log P: 0.09637188
• Molar Refractivity: 57.1041 cm^3
• Polarizability: 20.874147 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true