5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium

C6H3N3O3S — CID 102493706

IUPAC5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium
SMILESO=[N+]([O-])c1ccc2ns[n+]([O-])c2c1
InChIInChI=1S/C6H3N3O3S/c10-8(11)4-1-2-5-6(3-4)9(12)13-7-5/h1-3H
InChIKeyKGWQAIAXBIZXDH-UHFFFAOYSA-N
MW197.18 g/mol
LogP0.84
Rot. Bonds1

About 5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium

5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium (PubChem CID 102493706) has the molecular formula C6H3N3O3S and a molecular weight of 197.18 g/mol. Its IUPAC name is 5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium.

Molecular Properties

Compound Name5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium
PubChem CID102493706
Molecular FormulaC6H3N3O3S
Molecular Weight197.18 g/mol
Exact Mass196.99
IUPAC Name5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium
SMILESO=[N+]([O-])c1ccc2ns[n+]([O-])c2c1
InChIInChI=1S/C6H3N3O3S/c10-8(11)4-1-2-5-6(3-4)9(12)13-7-5/h1-3H
InChIKeyKGWQAIAXBIZXDH-UHFFFAOYSA-N
XLogP0.84
TPSA82.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium?
The IUPAC name of 5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium (CID 102493706) is 5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium.
What is the SMILES notation for 5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium?
The canonical SMILES for 5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium is O=[N+]([O-])c1ccc2ns[n+]([O-])c2c1.
What is the InChIKey of 5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium?
The InChIKey is KGWQAIAXBIZXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O3S/c10-8(11)4-1-2-5-6(3-4)9(12)13-7-5/h1-3H.
What are the key properties of 5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium?
5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium has a molecular weight of 197.18 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-oxido-2,1,3-benzothiadiazol-3-ium is sourced from PubChem (CID 102493706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).