tert-butyl 3-iodo-5-nitro-1H-indazole-1-carboxylate

• ChemBase ID: 287927
• Molecular Formular: C12H12IN3O4
• Molecular Mass: 389.14585
• Monoisotopic Mass: 388.98725388
• SMILES: O=[N+](c1cc2c(n(C(=O)OC(C)(C)C)nc2I)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(I)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H12IN3O4/c1-12(2,3)20-11(17)15-9-5-4-7(16(18)19)6-8(9)10(13)14-15/h4-6H,1-3H3
• InChIKey: ZHDZMZIIIKQAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-iodo-5-nitro-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-iodo-5-nitroindazole-1-carboxylate
• Synonyms: 1-Boc-3-Iodo-5-nitro-1H-indazole

Database IDs

• CAS Number: 459133-69-8
• PubChem SID: 180673458
• PubChem CID: 46835639

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1908839
• LogD (pH = 7.4): 3.1908839
• Log P: 3.1908839
• Molar Refractivity: 80.1637 cm^3
• Polarizability: 31.849802 Å^3
• Polar Surface Area: 87.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%