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

• ChemBase ID: 311347
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(c2cc(C(=O)O)ccc2C)c(ccc1C)C
• Canonical SMILES: Cc1ccc(cc1n1c(C)ccc1C)C(=O)O
• InChI: InChI=1S/C14H15NO2/c1-9-4-7-12(14(16)17)8-13(9)15-10(2)5-6-11(15)3/h4-8H,1-3H3,(H,16,17)
• InChIKey: ALKSDHRUSDCLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 313701-78-9
• MDL Number: MFCD01874279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.160585
• LogD (pH = 7.4): 0.4532217
• Log P: 3.5048914
• Molar Refractivity: 78.4072 cm^3
• Polarizability: 25.92554 Å^3
• Polar Surface Area: 42.23 Å^2