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

• ChemBase ID: 16742
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: n1(c(c(cc1C)C=O)C)CC
• Canonical SMILES: O=Cc1cc(n(c1C)CC)C
• InChI: InChI=1S/C9H13NO/c1-4-10-7(2)5-9(6-11)8(10)3/h5-6H,4H2,1-3H3
• InChIKey: NWDZDFOKSUDVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00192997
• PubChem SID: 160980049
• PubChem CID: 3153309

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7452389
• LogD (pH = 7.4): 1.7452389
• Log P: 1.7452389
• Molar Refractivity: 47.3455 cm^3
• Polarizability: 17.061174 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.342

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%