7-chloro-5-nitro-1H-indazole

• ChemBase ID: 244378
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: [N+](=O)(c1cc(c2c(c1)cn[nH]2)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c2c(c1)cn[nH]2
• InChI: InChI=1S/C7H4ClN3O2/c8-6-2-5(11(12)13)1-4-3-9-10-7(4)6/h1-3H,(H,9,10)
• InChIKey: YMEJTHJTNCGFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-nitro-1H-indazole
• IUPAC Traditional name: 7-chloro-5-nitro-1H-indazole
• Synonyms: 7-chloro-5-nitro-1H-indazole

Database IDs

• MDL Number: MFCD03617607
• PubChem SID: 164300288
• PubChem CID: 1481998

CALCULATED PROPERTIES

• Acid pKa: 11.676614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8403289
• LogD (pH = 7.4): 1.840314
• Log P: 1.8403366
• Molar Refractivity: 48.2026 cm^3
• Polarizability: 18.449797 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%