5-nitro-1H-indazole-3-carbaldehyde

• ChemBase ID: 66635
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: [nH]1nc(c2cc(ccc12)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1n[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H5N3O3/c12-4-8-6-3-5(11(13)14)1-2-7(6)9-10-8/h1-4H,(H,9,10)
• InChIKey: UVUPPLXBIXJRKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 5-nitro-1H-indazole-3-carbaldehyde
• Synonyms: 5-Nitro-1H-indazole-3-carbaldehyde; 3-Formyl-5-nitro-1H-indazole; 5-Nitro-1H-indazole-3-carboxaldehyde

Database IDs

• CAS Number: 677702-36-2
• MDL Number: MFCD07781436
• PubChem SID: 162032372
• PubChem CID: 21409181

CALCULATED PROPERTIES

• Acid pKa: 9.379596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6232814
• LogD (pH = 7.4): 1.6189204
• Log P: 1.6233374
• Molar Refractivity: 48.5924 cm^3
• Polarizability: 18.446774 Å^3
• Polar Surface Area: 88.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%; 98%