6-Nitro-2-benzothiazolinone

C₇H₄N₂O₃SCAS 28620-12-4196.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₄N₂O₃S
Molar mass: 196.18 g/mol
Exact mass: 195.9943 Da
logP: 1.50Crippen estimate
Polar surface area: 76.0 Å²
H-bond donors / acceptors: 1 / 4
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

28620-12-4

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])SC(=O)N2

InChIKey

QITPMSSAFSZYOP-UHFFFAOYSA-N

InChI

InChI=1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)

Weigh it out

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

Names and synonyms

1 names

2(3H)-Benzothiazolone, 6-nitro-

Work with 6-Nitro-2-benzothiazolinone

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

2-Amino-6-nitrobenzothiazole6285-57-068 % similar 2-Amino-5-nitrobenzimidazole6232-92-450 % similar 6-Methoxy-2(3H)-benzothiazolone40925-65-348 % similar 2-Methyl-5-nitroindole7570-47-047 % similar 5-Nitroindole6146-52-746 % similar 6-Acetyl-2(3H)-benzothiazolone133044-44-745 % similar 2,3-Dimethyl-5-nitro-1H-indole21296-94-644 % similar 2-Chloro-6-nitrobenzothiazole2407-11-644 % similar

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

Same formula

6-Nitro-benzooxazole-2-thiol14541-93-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook