5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium

C6H3BrN2O2 — CID 554514

IUPAC5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(Br)ccc21
InChIInChI=1S/C6H3BrN2O2/c7-4-1-2-6-5(3-4)8-11-9(6)10/h1-3H
InChIKeyLKJOMMKOOXECGA-UHFFFAOYSA-N
MW215.01 g/mol
LogP1.22
Rot. Bonds

About 5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium

5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium (PubChem CID 554514) has the molecular formula C6H3BrN2O2 and a molecular weight of 215.01 g/mol. Its IUPAC name is 5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium
PubChem CID554514
Molecular FormulaC6H3BrN2O2
Molecular Weight215.01 g/mol
Exact Mass213.94
IUPAC Name5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(Br)ccc21
InChIInChI=1S/C6H3BrN2O2/c7-4-1-2-6-5(3-4)8-11-9(6)10/h1-3H
InChIKeyLKJOMMKOOXECGA-UHFFFAOYSA-N
XLogP1.22
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.01
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

Benzofuroxan
CID 68075
4-Bromo-2,1,3-benzothiadiazole
CID 736492
4-Bromo-2,1,3-benzoxadiazole
CID 607823
4,6-Dibromo-2,1,3-benzoxadiazole
CID 15209513
5-Bromo-benzo[2,1,3]thiadiazole
CID 2776295
5-Bromo-2,1,3-benzoxadiazole
CID 2776298
4,7-Dibromobenzo[c][1,2,5]oxadiazole
CID 179636
5-Fluorobenzofuroxan
CID 763237
5-Bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium
CID 4218720
6-Fluorobenzo[c][1,2,5]oxadiazole 1-oxide
CID 15206507
4-Bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 46498851
Difluorobenzofuroxan
CID 129816504

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium (CID 554514) is 5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium is [O-][n+]1onc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium?
The InChIKey is LKJOMMKOOXECGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2O2/c7-4-1-2-6-5(3-4)8-11-9(6)10/h1-3H.
What are the key properties of 5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium?
5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium has a molecular weight of 215.01 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-oxido-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 554514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).