chempirical

4-Nitro-2,1,3-benzothiadiazole

C6H3N3O2SCAS 6583-06-8181.17 g/mol

Open in Covalent MOL file
ON+O−NSN
Nitro

Properties

Molecular formula
C6H3N3O2S
Molar mass
181.17 g/mol
Exact mass
180.9946 Da
Melting point
107–108 °C
logP
1.60Crippen estimate
Polar surface area
68.9 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
1

Identifiers

CAS number
6583-06-8
SMILES
O=[N+]([O-])c1cccc2nsnc12
InChIKey
IWQKAMJGVIHECB-UHFFFAOYSA-N
InChI
InChI=1S/C6H3N3O2S/c10-9(11)5-3-1-2-4-6(5)8-12-7-4/h1-3H

Weigh it out

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Names and synonyms

2 names
  • 2,1,3-Benzothiadiazole, 4-nitro-
  • NSC 404747

Work with 4-Nitro-2,1,3-benzothiadiazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Nitroquinoline607-34-153 % similar 8-Nitroquinoline607-35-250 % similar 1,5-Dinitronaphthalene605-71-048 % similar 1,2-Dinitrobenzene528-29-048 % similar 4-Nitro-1H-indazole2942-40-748 % similar 7-Nitroindazole2942-42-948 % similar 2,6-Dinitrophenol573-56-846 % similar 1,8-Dinitronaphthalene602-38-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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