2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-acetamidobenzoic acid

• ChemBase ID: 311345
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: n1(c2c(C(=O)O)cc(NC(=O)C)cc2)c(ccc1C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)n1c(C)ccc1C
• InChI: InChI=1S/C15H16N2O3/c1-9-4-5-10(2)17(9)14-7-6-12(16-11(3)18)8-13(14)15(19)20/h4-8H,1-3H3,(H,16,18)(H,19,20)
• InChIKey: OQLWKWMHQJQVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-5-acetamidobenzoic acid
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)-5-acetamidobenzoic acid
• Synonyms: 5-(acetylamino)-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

Database IDs

• CAS Number: 332898-63-2
• MDL Number: MFCD02614443

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21002167
• LogD (pH = 7.4): -1.1545525
• Log P: 2.2291803
• Molar Refractivity: 88.229 cm^3
• Polarizability: 29.045462 Å^3
• Polar Surface Area: 71.33 Å^2