3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium

C7H3ClN4O3 — CID 6711496

IUPAC3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium
SMILESO=[N+]([O-])c1ccc2nc(Cl)n[n+]([O-])c2c1
InChIInChI=1S/C7H3ClN4O3/c8-7-9-5-2-1-4(12(14)15)3-6(5)11(13)10-7/h1-3H
InChIKeyZJLUWASPMQAXOJ-UHFFFAOYSA-N
MW226.58 g/mol
LogP0.82
Rot. Bonds1

About 3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium

3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium (PubChem CID 6711496) has the molecular formula C7H3ClN4O3 and a molecular weight of 226.58 g/mol. Its IUPAC name is 3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium.

Molecular Properties

Compound Name3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium
PubChem CID6711496
Molecular FormulaC7H3ClN4O3
Molecular Weight226.58 g/mol
Exact Mass225.99
IUPAC Name3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium
SMILESO=[N+]([O-])c1ccc2nc(Cl)n[n+]([O-])c2c1
InChIInChI=1S/C7H3ClN4O3/c8-7-9-5-2-1-4(12(14)15)3-6(5)11(13)10-7/h1-3H
InChIKeyZJLUWASPMQAXOJ-UHFFFAOYSA-N
XLogP0.82
TPSA95.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.58
LogP ≤ 50.82
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 3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium?
The IUPAC name of 3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium (CID 6711496) is 3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium.
What is the SMILES notation for 3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium?
The canonical SMILES for 3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium is O=[N+]([O-])c1ccc2nc(Cl)n[n+]([O-])c2c1.
What is the InChIKey of 3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium?
The InChIKey is ZJLUWASPMQAXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN4O3/c8-7-9-5-2-1-4(12(14)15)3-6(5)11(13)10-7/h1-3H.
What are the key properties of 3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium?
3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium has a molecular weight of 226.58 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-nitro-1-oxido-1,2,4-benzotriazin-1-ium is sourced from PubChem (CID 6711496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).