3-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 815792
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: [nH]1c(c(cc1)C)C=O
• Canonical SMILES: O=Cc1[nH]ccc1C
• InChI: InChI=1S/C6H7NO/c1-5-2-3-7-6(5)4-8/h2-4,7H,1H3
• InChIKey: WBMRBLKBBVYQSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 3-methyl-1H-pyrrole-2-carbaldehyde
• Synonyms: 3-METHYL-1H-PYRROLE-2-CARBALDEHYDE

Database IDs

• CAS Number: 24014-18-4

CALCULATED PROPERTIES

• Acid pKa: 15.252082
• 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: 11.697149 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%