1-(6-methyl-5-nitro-1H-indazol-1-yl)ethan-1-one

• ChemBase ID: 43497
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c1(c(cc2c(c1)cnn2C(=O)C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2cnn(c2cc1C)C(=O)C
• InChI: InChI=1S/C10H9N3O3/c1-6-3-10-8(4-9(6)13(15)16)5-11-12(10)7(2)14/h3-5H,1-2H3
• InChIKey: WQERPSOIKDWETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-5-nitro-1H-indazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-methyl-5-nitroindazol-1-yl)ethanone
• Synonyms: 1-(6-Methyl-5-nitro-1H-indazol-1-yl)-1-ethanone

Database IDs

• CAS Number: 81115-44-8
• MDL Number: MFCD12025920
• PubChem SID: 162048260
• PubChem CID: 45588267

CALCULATED PROPERTIES

• Acid pKa: 19.025454
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0695224
• LogD (pH = 7.4): 1.0695224
• Log P: 1.0695224
• Molar Refractivity: 57.7093 cm^3
• Polarizability: 22.035603 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%