3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole

C8H4BrN3O2S — CID 10755596

IUPAC3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole
SMILESO=[N+]([O-])c1cccc(-c2nsnc2Br)c1
InChIInChI=1S/C8H4BrN3O2S/c9-8-7(10-15-11-8)5-2-1-3-6(4-5)12(13)14/h1-4H
InChIKeyWFJLZAHYUSLZAE-UHFFFAOYSA-N
MW286.11 g/mol
LogP2.88
Rot. Bonds2

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

3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole (PubChem CID 10755596) has the molecular formula C8H4BrN3O2S and a molecular weight of 286.11 g/mol. Its IUPAC name is 3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole
PubChem CID10755596
Molecular FormulaC8H4BrN3O2S
Molecular Weight286.11 g/mol
Exact Mass284.92
IUPAC Name3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole
SMILESO=[N+]([O-])c1cccc(-c2nsnc2Br)c1
InChIInChI=1S/C8H4BrN3O2S/c9-8-7(10-15-11-8)5-2-1-3-6(4-5)12(13)14/h1-4H
InChIKeyWFJLZAHYUSLZAE-UHFFFAOYSA-N
XLogP2.88
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 52.88
H-Bond Donors ≤ 50
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'}

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Related Compounds

2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-(3-nitrophenyl)pyridine-3-carbaldehyde
CID 2764566
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
4-bromo-3-(3-nitrophenyl)-1H-pyrazole-5-carboxylic acid
CID 91902603
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
3-(3-nitrophenyl)-6-[3-(3-nitrophenyl)-2-phenylquinoxalin-6-yl]-2-phenylquinoxaline
CID 59800540
1-bromo-3-nitrobenzene;zinc
CID 159421870
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
2,5-bis(3-nitrophenyl)-[1,3]thiazolo[4,5-d][1,3]thiazole
CID 88596231

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole?
The IUPAC name of 3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole (CID 10755596) is 3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole.
What is the SMILES notation for 3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole?
The canonical SMILES for 3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole is O=[N+]([O-])c1cccc(-c2nsnc2Br)c1.
What is the InChIKey of 3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole?
The InChIKey is WFJLZAHYUSLZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrN3O2S/c9-8-7(10-15-11-8)5-2-1-3-6(4-5)12(13)14/h1-4H.
What are the key properties of 3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole?
3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole has a molecular weight of 286.11 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole is sourced from PubChem (CID 10755596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).