4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbenzoic acid

• ChemBase ID: 311349
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c2c(cc(C(=O)O)cc2)C)c(ccc1C)C
• Canonical SMILES: Cc1cc(ccc1n1c(C)ccc1C)C(=O)O
• InChI: InChI=1S/C14H15NO2/c1-9-8-12(14(16)17)6-7-13(9)15-10(2)4-5-11(15)3/h4-8H,1-3H3,(H,16,17)
• InChIKey: WFLCJVLXABNRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbenzoic acid
• IUPAC Traditional name: 4-(2,5-dimethylpyrrol-1-yl)-3-methylbenzoic acid
• Synonyms: 4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbenzoic acid

Database IDs

• CAS Number: 340312-91-6
• MDL Number: MFCD02195049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6411524
• LogD (pH = 7.4): 0.86334085
• Log P: 3.5048914
• Molar Refractivity: 78.4072 cm^3
• Polarizability: 25.925835 Å^3
• Polar Surface Area: 42.23 Å^2