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

C7H3N3O7S — CID 554070

IUPAC4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C7H3N3O7S/c11-7-6-4(10(14)15)1-3(9(12)13)2-5(6)18(16,17)8-7/h1-2H,(H,8,11)
InChIKeyWGKORCAQCVYTHJ-UHFFFAOYSA-N
MW273.18 g/mol
LogP-0.06
Rot. Bonds2

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

4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 554070) has the molecular formula C7H3N3O7S and a molecular weight of 273.18 g/mol. Its IUPAC name is 4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID554070
Molecular FormulaC7H3N3O7S
Molecular Weight273.18 g/mol
Exact Mass272.97
IUPAC Name4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C7H3N3O7S/c11-7-6-4(10(14)15)1-3(9(12)13)2-5(6)18(16,17)8-7/h1-2H,(H,8,11)
InChIKeyWGKORCAQCVYTHJ-UHFFFAOYSA-N
XLogP-0.06
TPSA149.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one (CID 554070) is 4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is WGKORCAQCVYTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O7S/c11-7-6-4(10(14)15)1-3(9(12)13)2-5(6)18(16,17)8-7/h1-2H,(H,8,11).
What are the key properties of 4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one?
4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 273.18 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dinitro-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 554070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).