1-ethyl-5-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 308967
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: n1(c(ccc1C)C=O)CC
• Canonical SMILES: O=Cc1ccc(n1CC)C
• InChI: InChI=1S/C8H11NO/c1-3-9-7(2)4-5-8(9)6-10/h4-6H,3H2,1-2H3
• InChIKey: DSOIXNQTUQYWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-ethyl-5-methylpyrrole-2-carbaldehyde
• Synonyms: 1-ethyl-5-methyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 39741-43-0
• MDL Number: MFCD12827513

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4656787
• LogD (pH = 7.4): 1.4656787
• Log P: 1.4656787
• Molar Refractivity: 42.0733 cm^3
• Polarizability: 15.2969885 Å^3
• Polar Surface Area: 22.0 Å^2