4-ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 144019
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: CCc1c(c([nH]c1C)C=O)C
• Canonical SMILES: CCc1c(C)[nH]c(c1C)C=O
• InChI: InChI=1S/C9H13NO/c1-4-8-6(2)9(5-11)10-7(8)3/h5,10H,4H2,1-3H3
• InChIKey: VHIKIUXLJPZNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
• Synonyms: 4-Ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde; 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 6250-80-2
• MDL Number: MFCD05864532
• PubChem SID: 162238236
• PubChem CID: 138703

CALCULATED PROPERTIES

• Acid pKa: 16.308119
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3566062
• LogD (pH = 7.4): 2.3566062
• Log P: 2.3566062
• Molar Refractivity: 47.1114 cm^3
• Polarizability: 17.063509 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H13NO

DETAILS

Sigma Aldrich - CBR00529

Other Notes
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Legal Information
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