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

• ChemBase ID: 309674
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(n(ccc1)CC)C(=O)O
• Canonical SMILES: CCn1cccc1C(=O)O
• InChI: InChI=1S/C7H9NO2/c1-2-8-5-3-4-6(8)7(9)10/h3-5H,2H2,1H3,(H,9,10)
• InChIKey: XCOJUFQICAEQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4778-76-1
• MDL Number: MFCD08704772

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87534016
• LogD (pH = 7.4): -2.1914437
• Log P: 1.211198
• Molar Refractivity: 37.5958 cm^3
• Polarizability: 13.99405 Å^3
• Polar Surface Area: 42.23 Å^2