3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid

• ChemBase ID: 311348
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c2c(c(C(=O)O)ccc2)C)c(ccc1C)C
• Canonical SMILES: OC(=O)c1cccc(c1C)n1c(C)ccc1C
• InChI: InChI=1S/C14H15NO2/c1-9-7-8-10(2)15(9)13-6-4-5-12(11(13)3)14(16)17/h4-8H,1-3H3,(H,16,17)
• InChIKey: KUCNTTWMSZKVRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
• IUPAC Traditional name: 3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid
• Synonyms: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid

Database IDs

• CAS Number: 83141-00-8
• MDL Number: MFCD02085007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.866302
• LogD (pH = 7.4): 0.2740113
• Log P: 3.5048914
• Molar Refractivity: 78.4072 cm^3
• Polarizability: 25.926313 Å^3
• Polar Surface Area: 42.23 Å^2