5-ethyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 309639
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1([nH]c(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc([nH]1)C(=O)O
• InChI: InChI=1S/C7H9NO2/c1-2-5-3-4-6(8-5)7(9)10/h3-4,8H,2H2,1H3,(H,9,10)
• InChIKey: ZUSDXYWZVXGILO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-ethyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22071090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.499091
• LogD (pH = 7.4): -1.9739887
• Log P: 1.3527976
• Molar Refractivity: 37.6242 cm^3
• Polarizability: 13.996682 Å^3
• Polar Surface Area: 53.09 Å^2