6-nitro-1H-indazole-3-carbaldehyde

• ChemBase ID: 294029
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: O=Cc1n[nH]c2c1ccc([N+](=O)[O-])c2
• Canonical SMILES: O=Cc1n[nH]c2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O3/c12-4-8-6-2-1-5(11(13)14)3-7(6)9-10-8/h1-4H,(H,9,10)
• InChIKey: UYPSMSUYMARCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 6-nitro-1H-indazole-3-carbaldehyde
• Synonyms: 6-Nitro-1H-indazole-3-carbaldehyde; 6-NITRO-1H-INDAZOLE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 315203-37-3
• MDL Number: MFCD03093357
• PubChem SID: 180679560
• PubChem CID: 23118858

CALCULATED PROPERTIES

• Acid pKa: 7.848861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6214441
• LogD (pH = 7.4): 1.4949204
• Log P: 1.6233374
• Molar Refractivity: 48.5924 cm^3
• Polarizability: 18.450243 Å^3
• Polar Surface Area: 88.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%