1-benzyl-5-nitro-1H-indazole

• ChemBase ID: 66573
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1(ncc2cc(ccc12)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cnn2Cc1ccccc1
• InChI: InChI=1S/C14H11N3O2/c18-17(19)13-6-7-14-12(8-13)9-15-16(14)10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: KACWEIWGSHNESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-nitro-1H-indazole
• IUPAC Traditional name: 1-benzyl-5-nitroindazole
• Synonyms: 1-Benzyl-5-nitro-1H-indazole

Database IDs

• CAS Number: 23856-20-4
• MDL Number: MFCD08275706
• PubChem SID: 162032310
• PubChem CID: 21952082

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.084438
• LogD (pH = 7.4): 3.084441
• Log P: 3.084441
• Molar Refractivity: 82.2222 cm^3
• Polarizability: 27.85367 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%