3-bromo-5,6-dinitro-2H-indazole

C7H3BrN4O4 — CID 138559785

IUPAC3-bromo-5,6-dinitro-2H-indazole
SMILESO=[N+]([O-])c1cc2n[nH]c(Br)c2cc1[N+](=O)[O-]
InChIInChI=1S/C7H3BrN4O4/c8-7-3-1-5(11(13)14)6(12(15)16)2-4(3)9-10-7/h1-2H,(H,9,10)
InChIKeyXZPYSMAGRPNHEI-UHFFFAOYSA-N
MW287.03 g/mol
LogP2.14
Rot. Bonds2

About 3-bromo-5,6-dinitro-2H-indazole

3-bromo-5,6-dinitro-2H-indazole (PubChem CID 138559785) has the molecular formula C7H3BrN4O4 and a molecular weight of 287.03 g/mol. Its IUPAC name is 3-bromo-5,6-dinitro-2H-indazole.

Molecular Properties

Compound Name3-bromo-5,6-dinitro-2H-indazole
PubChem CID138559785
Molecular FormulaC7H3BrN4O4
Molecular Weight287.03 g/mol
Exact Mass285.93
IUPAC Name3-bromo-5,6-dinitro-2H-indazole
SMILESO=[N+]([O-])c1cc2n[nH]c(Br)c2cc1[N+](=O)[O-]
InChIInChI=1S/C7H3BrN4O4/c8-7-3-1-5(11(13)14)6(12(15)16)2-4(3)9-10-7/h1-2H,(H,9,10)
InChIKeyXZPYSMAGRPNHEI-UHFFFAOYSA-N
XLogP2.14
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.03
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-5,6-dinitro-2H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6-dibromo-5-nitro-2H-indazole
CID 171662384
5,6-dinitro-3-propyl-2H-indazole
CID 139995253
5-bromo-3-chloro-6-nitro-2H-indazole
CID 70680679
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
CID 159473762
3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid
CID 170750192
1-bromo-2,4,5-trinitrobenzene
CID 13333986
3-bromo-4-fluoro-6-nitro-2H-indazole
CID 24728289
6,7-dinitroquinoxaline
CID 2724608
disodium;6,7-dinitroquinoxaline-2,3-diolate
CID 172966637
sodium;3-chloro-6-nitro-2H-indazole;hydride
CID 174516913
5-bromo-3-fluoro-7-nitro-2H-indazole
CID 171544924
3-bromo-6-methyl-7-nitro-2H-indazole
CID 74888863

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5,6-dinitro-2H-indazole?
The IUPAC name of 3-bromo-5,6-dinitro-2H-indazole (CID 138559785) is 3-bromo-5,6-dinitro-2H-indazole.
What is the SMILES notation for 3-bromo-5,6-dinitro-2H-indazole?
The canonical SMILES for 3-bromo-5,6-dinitro-2H-indazole is O=[N+]([O-])c1cc2n[nH]c(Br)c2cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-5,6-dinitro-2H-indazole?
The InChIKey is XZPYSMAGRPNHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrN4O4/c8-7-3-1-5(11(13)14)6(12(15)16)2-4(3)9-10-7/h1-2H,(H,9,10).
What are the key properties of 3-bromo-5,6-dinitro-2H-indazole?
3-bromo-5,6-dinitro-2H-indazole has a molecular weight of 287.03 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5,6-dinitro-2H-indazole is sourced from PubChem (CID 138559785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).