4,6-dinitro-1-oxo-1,2-benzothiazol-3-one

C7H3N3O6S — CID 6251866

IUPAC4,6-dinitro-1-oxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C7H3N3O6S/c11-7-6-4(10(14)15)1-3(9(12)13)2-5(6)17(16)8-7/h1-2H,(H,8,11)
InChIKeyHEMARIRAUVSIOZ-UHFFFAOYSA-N
MW257.18 g/mol
LogP0.27
Rot. Bonds2

About 4,6-dinitro-1-oxo-1,2-benzothiazol-3-one

4,6-dinitro-1-oxo-1,2-benzothiazol-3-one (PubChem CID 6251866) has the molecular formula C7H3N3O6S and a molecular weight of 257.18 g/mol. Its IUPAC name is 4,6-dinitro-1-oxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4,6-dinitro-1-oxo-1,2-benzothiazol-3-one
PubChem CID6251866
Molecular FormulaC7H3N3O6S
Molecular Weight257.18 g/mol
Exact Mass256.97
IUPAC Name4,6-dinitro-1-oxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C7H3N3O6S/c11-7-6-4(10(14)15)1-3(9(12)13)2-5(6)17(16)8-7/h1-2H,(H,8,11)
InChIKeyHEMARIRAUVSIOZ-UHFFFAOYSA-N
XLogP0.27
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 50.27
H-Bond Donors ≤ 51
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

6-Nitrosaccharin
CID 100187
2-Benzyl-4,6-dinitro-1,2-benzothiazol-3-one
CID 4652205
2-methyl-4-[2-(1-methylethylidene)hydrazino]-6-nitro-1H-1,2-benzisothiazole-1,3(2H)-dione
CID 5378449
1,2-Benzisothiazol-3(2H)-one, 4,6-dinitro-2-(phenylmethyl)-, 1-oxide
CID 6091464
2-(4-Fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one
CID 4917291
2-(3-Fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one
CID 4917292
2-(2-Fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one
CID 4917293
1,2-Benzisothiazol-3(2H)-one, 6-nitro-
CID 197811
6-nitro-1,2-benzothiazol-3(2H)-one 1-oxide
CID 5374074
4,6-Dinitro-2-phenyl-1,2-benzothiazol-3-one
CID 1823926
2-Methyl-4,6-dinitro-1,2-benzothiazol-3-one
CID 4688459
4-Nitro-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
CID 21794366

Frequently Asked Questions

What is the IUPAC name of 4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
The IUPAC name of 4,6-dinitro-1-oxo-1,2-benzothiazol-3-one (CID 6251866) is 4,6-dinitro-1-oxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
The canonical SMILES for 4,6-dinitro-1-oxo-1,2-benzothiazol-3-one is O=C1NS(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
The InChIKey is HEMARIRAUVSIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O6S/c11-7-6-4(10(14)15)1-3(9(12)13)2-5(6)17(16)8-7/h1-2H,(H,8,11).
What are the key properties of 4,6-dinitro-1-oxo-1,2-benzothiazol-3-one?
4,6-dinitro-1-oxo-1,2-benzothiazol-3-one has a molecular weight of 257.18 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitro-1-oxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 6251866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).