1,2,5-trimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 16645
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: c1(c(n(c(c1)C)C)C)C=O
• Canonical SMILES: O=Cc1cc(n(c1C)C)C
• InChI: InChI=1S/C8H11NO/c1-6-4-8(5-10)7(2)9(6)3/h4-5H,1-3H3
• InChIKey: QCRYBEPPXKKXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,5-trimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1,2,5-trimethylpyrrole-3-carbaldehyde
• Synonyms: 1,2,5-Trimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 5449-87-6
• MDL Number: MFCD02629633
• PubChem SID: 160979952
• PubChem CID: 226225

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.388431
• LogD (pH = 7.4): 1.388431
• Log P: 1.388431
• Molar Refractivity: 42.5969 cm^3
• Polarizability: 15.219625 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