4,5-dinitro-1,2,3-benzothiadiazole

C6H2N4O4S — CID 163857452

IUPAC4,5-dinitro-1,2,3-benzothiadiazole
SMILESO=[N+]([O-])c1ccc2snnc2c1[N+](=O)[O-]
InChIInChI=1S/C6H2N4O4S/c11-9(12)3-1-2-4-5(7-8-15-4)6(3)10(13)14/h1-2H
InChIKeyOZNPIKWMSHONDJ-UHFFFAOYSA-N
MW226.17 g/mol
LogP1.51
Rot. Bonds2

About 4,5-dinitro-1,2,3-benzothiadiazole

4,5-dinitro-1,2,3-benzothiadiazole (PubChem CID 163857452) has the molecular formula C6H2N4O4S and a molecular weight of 226.17 g/mol. Its IUPAC name is 4,5-dinitro-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name4,5-dinitro-1,2,3-benzothiadiazole
PubChem CID163857452
Molecular FormulaC6H2N4O4S
Molecular Weight226.17 g/mol
Exact Mass225.98
IUPAC Name4,5-dinitro-1,2,3-benzothiadiazole
SMILESO=[N+]([O-])c1ccc2snnc2c1[N+](=O)[O-]
InChIInChI=1S/C6H2N4O4S/c11-9(12)3-1-2-4-5(7-8-15-4)6(3)10(13)14/h1-2H
InChIKeyOZNPIKWMSHONDJ-UHFFFAOYSA-N
XLogP1.51
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 51.51
H-Bond Donors ≤ 50
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 4,5-dinitro-1,2,3-benzothiadiazole?
The IUPAC name of 4,5-dinitro-1,2,3-benzothiadiazole (CID 163857452) is 4,5-dinitro-1,2,3-benzothiadiazole.
What is the SMILES notation for 4,5-dinitro-1,2,3-benzothiadiazole?
The canonical SMILES for 4,5-dinitro-1,2,3-benzothiadiazole is O=[N+]([O-])c1ccc2snnc2c1[N+](=O)[O-].
What is the InChIKey of 4,5-dinitro-1,2,3-benzothiadiazole?
The InChIKey is OZNPIKWMSHONDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N4O4S/c11-9(12)3-1-2-4-5(7-8-15-4)6(3)10(13)14/h1-2H.
What are the key properties of 4,5-dinitro-1,2,3-benzothiadiazole?
4,5-dinitro-1,2,3-benzothiadiazole has a molecular weight of 226.17 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dinitro-1,2,3-benzothiadiazole is sourced from PubChem (CID 163857452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).