4-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 309117
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: [nH]1c(cc(c1)C)C=O
• Canonical SMILES: Cc1cc([nH]c1)C=O
• InChI: InChI=1S/C6H7NO/c1-5-2-6(4-8)7-3-5/h2-4,7H,1H3
• InChIKey: GQIUKYUNGBBIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-methyl-1H-pyrrole-2-carbaldehyde
• Synonyms: 4-methyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 24014-19-5
• MDL Number: MFCD08235196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1990548
• LogD (pH = 7.4): 1.1990548
• Log P: 1.1990548
• Molar Refractivity: 32.3195 cm^3
• Polarizability: 11.696902 Å^3
• Polar Surface Area: 32.86 Å^2
• Acid pKa: 15.177019
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%