1,2-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 309918
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(c(n(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccn(c1C)C
• InChI: InChI=1S/C7H9NO2/c1-5-6(7(9)10)3-4-8(5)2/h3-4H,1-2H3,(H,9,10)
• InChIKey: ZQJODLRWWIIHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1,2-dimethylpyrrole-3-carboxylic acid
• Synonyms: 1,2-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD19230065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9626153
• LogD (pH = 7.4): -2.2713237
• Log P: 1.1339502
• Molar Refractivity: 38.1194 cm^3
• Polarizability: 13.9202585 Å^3
• Polar Surface Area: 42.23 Å^2