3-ethyl-1H-pyrrole

• ChemBase ID: 810533
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: [nH]1cc(cc1)CC
• Canonical SMILES: CCc1c[nH]cc1
• InChI: InChI=1S/C6H9N/c1-2-6-3-4-7-5-6/h3-5,7H,2H2,1H3
• InChIKey: RLLBWIDEGAIFPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1H-pyrrole
• IUPAC Traditional name: 3-ethyl-1H-pyrrole
• Synonyms: 3-ETHYL-1H-PYRROLE

Database IDs

• CAS Number: 1551-16-2

CALCULATED PROPERTIES

• Acid pKa: 18.058683
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.01112
• LogD (pH = 7.4): 2.01112
• Log P: 2.01112
• Molar Refractivity: 30.459 cm^3
• Polarizability: 11.655758 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%