1-methyl-4-nitro-1H-indazole

• ChemBase ID: 42838
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1ccc2c(c1[N+](=O)[O-])cnn2C
• Canonical SMILES: [O-][N+](=O)c1cccc2c1cnn2C
• InChI: InChI=1S/C8H7N3O2/c1-10-7-3-2-4-8(11(12)13)6(7)5-9-10/h2-5H,1H3
• InChIKey: FGSQGIYFGWQTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-1H-indazole
• IUPAC Traditional name: 1-methyl-4-nitroindazole
• Synonyms: 1-Methyl-4-nitro-1H-indazole

Database IDs

• CAS Number: 26120-43-4
• MDL Number: MFCD09607929
• PubChem SID: 162047601
• PubChem CID: 280213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3599671
• LogD (pH = 7.4): 1.359968
• Log P: 1.359968
• Molar Refractivity: 57.6096 cm^3
• Polarizability: 18.274216 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 142 °C; 141-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%