5-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 123943
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: [nH]1c(ccc1C)C=O
• Canonical SMILES: Cc1ccc([nH]1)C=O
• InChI: InChI=1S/C6H7NO/c1-5-2-3-6(4-8)7-5/h2-4,7H,1H3
• InChIKey: LFWLUDLUCDRDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-1H-pyrrole-2-carbaldehyde
• Synonyms: 5-methyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 1192-79-6
• MDL Number: MFCD08236773
• PubChem SID: 162218296
• PubChem CID: 14508

CALCULATED PROPERTIES

• Acid pKa: 14.429351
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8851947
• LogD (pH = 7.4): 0.88519466
• Log P: 0.8851947
• Molar Refractivity: 32.428 cm^3
• Polarizability: 11.696837 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%