3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole

C8H3BrClN3O3S — CID 65429782

IUPAC3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole
SMILESO=[N+]([O-])c1cc(Br)ccc1Oc1nsnc1Cl
InChIInChI=1S/C8H3BrClN3O3S/c9-4-1-2-6(5(3-4)13(14)15)16-8-7(10)11-17-12-8/h1-3H
InChIKeyLOCJVVPYZYIYRR-UHFFFAOYSA-N
MW336.55 g/mol
LogP3.65
Rot. Bonds3

About 3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole

3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole (PubChem CID 65429782) has the molecular formula C8H3BrClN3O3S and a molecular weight of 336.55 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole
PubChem CID65429782
Molecular FormulaC8H3BrClN3O3S
Molecular Weight336.55 g/mol
Exact Mass334.88
IUPAC Name3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole
SMILESO=[N+]([O-])c1cc(Br)ccc1Oc1nsnc1Cl
InChIInChI=1S/C8H3BrClN3O3S/c9-4-1-2-6(5(3-4)13(14)15)16-8-7(10)11-17-12-8/h1-3H
InChIKeyLOCJVVPYZYIYRR-UHFFFAOYSA-N
XLogP3.65
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole
CID 60726071
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
3-chloro-4-(2-fluoro-4-nitrophenoxy)-1,2,5-thiadiazole
CID 54915723
3-(5-bromo-2-fluorophenoxy)-4-chloro-1,2,5-thiadiazole
CID 114672242
2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80692092
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
6-(4-bromo-2-nitrophenoxy)-5-nitropyridin-2-amine
CID 80862579
2-(4-bromo-2-nitrophenoxy)-4-chloro-1,3-thiazole-5-carbaldehyde
CID 80688285
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80876605

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole (CID 65429782) is 3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole is O=[N+]([O-])c1cc(Br)ccc1Oc1nsnc1Cl.
What is the InChIKey of 3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole?
The InChIKey is LOCJVVPYZYIYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClN3O3S/c9-4-1-2-6(5(3-4)13(14)15)16-8-7(10)11-17-12-8/h1-3H.
What are the key properties of 3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole?
3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole has a molecular weight of 336.55 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 65429782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).