3,4-diethyl-1H-pyrrole

• ChemBase ID: 806356
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: [nH]1cc(c(c1)CC)CC
• Canonical SMILES: CCc1c[nH]cc1CC
• InChI: InChI=1S/C8H13N/c1-3-7-5-9-6-8(7)4-2/h5-6,9H,3-4H2,1-2H3
• InChIKey: XMYRJQYUMXCUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl-1H-pyrrole
• IUPAC Traditional name: 3,4-diethyl-1H-pyrrole
• Synonyms: 3,4-DIETHYLPYRROLE

Database IDs

• CAS Number: 16200-52-5

CALCULATED PROPERTIES

• Acid pKa: 18.230103
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.96911
• LogD (pH = 7.4): 2.96911
• Log P: 2.96911
• Molar Refractivity: 40.1012 cm^3
• Polarizability: 15.2670765 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%