1-(5-bromo-4-methyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase ID: 293570
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: CC(=O)c1c[nH]c(Br)c1C
• Canonical SMILES: CC(=O)c1c[nH]c(c1C)Br
• InChI: InChI=1S/C7H8BrNO/c1-4-6(5(2)10)3-9-7(4)8/h3,9H,1-2H3
• InChIKey: CLQIKPUIHJZKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-4-methyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-4-methyl-1H-pyrrol-3-yl)ethanone
• Synonyms: 1-(5-Bromo-4-methyl-1H-pyrrol-3-yl)ethanone

Database IDs

• CAS Number: 202286-27-9
• MDL Number: MFCD11109865
• PubChem SID: 180679101
• PubChem CID: 18470745

CALCULATED PROPERTIES

• Acid pKa: 13.838022
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5933069
• LogD (pH = 7.4): 1.5933068
• Log P: 1.5933069
• Molar Refractivity: 43.6656 cm^3
• Polarizability: 16.467842 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%