1,2,4-trimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 37088
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(cn(c(c1C=O)C)C)C
• Canonical SMILES: O=Cc1c(C)cn(c1C)C
• InChI: InChI=1S/C8H11NO/c1-6-4-9(3)7(2)8(6)5-10/h4-5H,1-3H3
• InChIKey: UGIDDWMPJPUIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1,2,4-trimethylpyrrole-3-carbaldehyde
• Synonyms: 1,2,4-Trimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD12028092
• PubChem SID: 161000395
• PubChem CID: 25220455

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.702291
• LogD (pH = 7.4): 1.702291
• Log P: 1.702291
• Molar Refractivity: 42.4884 cm^3
• Polarizability: 15.220352 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false