1-(5-bromo-2H-indazol-2-yl)ethan-1-one

• ChemBase ID: 90665
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: n1c2ccc(cc2cn1C(=O)C)Br
• Canonical SMILES: Brc1ccc2c(c1)cn(n2)C(=O)C
• InChI: InChI=1S/C9H7BrN2O/c1-6(13)12-5-7-4-8(10)2-3-9(7)11-12/h2-5H,1H3
• InChIKey: RYKJIXYJUGUSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2H-indazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromoindazol-2-yl)ethanone
• Synonyms: 1-(5-Bromo-2H-indazol-2-yl)ethan-1-one; 2-Acetyl-5-bromo-2H-indazole

Database IDs

• PubChem SID: 162104818
• PubChem CID: 51063941

CALCULATED PROPERTIES

• Acid pKa: 19.059483
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7413186
• LogD (pH = 7.4): 1.7413186
• Log P: 1.7413186
• Molar Refractivity: 52.7167 cm^3
• Polarizability: 21.148321 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive