4-bromo-3,5-dimethyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 806381
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: [nH]1c(c(c(c1C)Br)C)C=O
• Canonical SMILES: O=Cc1[nH]c(c(c1C)Br)C
• InChI: InChI=1S/C7H8BrNO/c1-4-6(3-10)9-5(2)7(4)8/h3,9H,1-2H3
• InChIKey: MZWOWXCHTRXTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-3,5-dimethyl-1H-pyrrole-2-carbaldehyde
• Synonyms: 4-BROMO-3,5-DIMETHYL-1H-PYRROLE-2-CARBALDEHYDE

Database IDs

• CAS Number: 89909-51-3

CALCULATED PROPERTIES

• Acid pKa: 14.3217
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1673687
• LogD (pH = 7.4): 2.1673687
• Log P: 2.1673687
• Molar Refractivity: 45.092 cm^3
• Polarizability: 16.36236 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%