5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium

C6HBrN4O2S — CID 4218720

IUPAC5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium
SMILES[O-][n+]1onc2c3nsnc3c(Br)cc21
InChIInChI=1S/C6HBrN4O2S/c7-2-1-3-5(8-13-11(3)12)6-4(2)9-14-10-6/h1H
InChIKeyATIPFWQORVCWAO-UHFFFAOYSA-N
MW273.07 g/mol
LogP1.23
Rot. Bonds

About 5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium

5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium (PubChem CID 4218720) has the molecular formula C6HBrN4O2S and a molecular weight of 273.07 g/mol. Its IUPAC name is 5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium.

Molecular Properties

Compound Name5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium
PubChem CID4218720
Molecular FormulaC6HBrN4O2S
Molecular Weight273.07 g/mol
Exact Mass271.90
IUPAC Name5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium
SMILES[O-][n+]1onc2c3nsnc3c(Br)cc21
InChIInChI=1S/C6HBrN4O2S/c7-2-1-3-5(8-13-11(3)12)6-4(2)9-14-10-6/h1H
InChIKeyATIPFWQORVCWAO-UHFFFAOYSA-N
XLogP1.23
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.07
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium with MolForge

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Related Compounds

4-Bromo-7-phenyl-7H-[1,2,3]triazolo[4,5-e][2,1,3]benzoxadiazole
CID 382094
4,7-Dibromo-5-nitro-2,1,3-benzothiadiazole
CID 611851
Furoxanobenzofuroxan
CID 313608
Furazanobenzofuroxan
CID 3836626
5-Bromobenzo[c][1,2,5]oxadiazole 1-oxide
CID 554514
4-Bromo-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium
CID 46498851
4-Nitro[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-1,6-diium-1,6-diolate
CID 5170124
4-bromo-6-nitro-2H-benzotriazole
CID 57171761
4,6-Dibromo-7-nitrobenzo-2,1,3-selenadiazole
CID 86199374
Furoxanobenzothiadiazole
CID 17653227
7-Bromo-5-fluoro-4-nitro-2,1,3-benzoselenadiazole
CID 87755170
5-Bromo-4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 126478174

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium?
The IUPAC name of 5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium (CID 4218720) is 5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium.
What is the SMILES notation for 5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium?
The canonical SMILES for 5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium is [O-][n+]1onc2c3nsnc3c(Br)cc21.
What is the InChIKey of 5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium?
The InChIKey is ATIPFWQORVCWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HBrN4O2S/c7-2-1-3-5(8-13-11(3)12)6-4(2)9-14-10-6/h1H.
What are the key properties of 5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium?
5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium has a molecular weight of 273.07 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-oxido-[1,2,5]thiadiazolo[3,4-g][2,1,3]benzoxadiazol-3-ium is sourced from PubChem (CID 4218720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).