3-Amino-5-nitrobenzoisothiazole

C₇H₅N₃O₂SCAS 84987-89-3195.20 g/mol

Open in Covalent MOL file

Nitro Primary amine

Properties

Molecular formula: C₇H₅N₃O₂S
Molar mass: 195.20 g/mol
Exact mass: 195.0102 Da
logP: 1.79Crippen estimate
Polar surface area: 82.0 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

84987-89-3

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C(=NS2)N

InChIKey

LDTCWISGJYTXDC-UHFFFAOYSA-N

InChI

InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

3-Amino-5-nitrobenzisothiazole

Work with 3-Amino-5-nitrobenzoisothiazole

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

3-Amino-5-nitroindazole41339-17-753 % similar 5-Nitrobenzothiazole2942-07-647 % similar 4-Nitro-1,2-phenylenediamine99-56-946 % similar 2,4-Dinitrophenylhydrazine119-26-645 % similar 4-Hydroxy-7-nitro-1(2H)-phthalazinone3682-19-744 % similar 2,4-Dinitroaniline97-02-944 % similar 4-Chloro-6-nitroquinazoline19815-16-843 % similar 6-Nitrobenzothiazole2942-06-543 % similar

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

Same formula

3-Amino-5-nitro-2,1-benzisothiazole14346-19-1 4-Amino-3-nitrophenyl thiocyanate54029-45-7 2-Amino-6-nitrobenzothiazole6285-57-0 2-Mercapto-5-nitrobenzimidazole6325-91-3 5-Nitro-1,3-benzothiazol-2-amine73458-39-6

Elsewhere

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