3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium

C7H6BrN3O — CID 88784008

IUPAC3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium
SMILES[O-][N+]1=NN(Br)Cc2ccccc21
InChIInChI=1S/C7H6BrN3O/c8-10-5-6-3-1-2-4-7(6)11(12)9-10/h1-4H,5H2
InChIKeySMAMMTJFYACINQ-UHFFFAOYSA-N
MW228.05 g/mol
LogP2.32
Rot. Bonds

About 3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium

3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium (PubChem CID 88784008) has the molecular formula C7H6BrN3O and a molecular weight of 228.05 g/mol. Its IUPAC name is 3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium.

Molecular Properties

Compound Name3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium
PubChem CID88784008
Molecular FormulaC7H6BrN3O
Molecular Weight228.05 g/mol
Exact Mass226.97
IUPAC Name3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium
SMILES[O-][N+]1=NN(Br)Cc2ccccc21
InChIInChI=1S/C7H6BrN3O/c8-10-5-6-3-1-2-4-7(6)11(12)9-10/h1-4H,5H2
InChIKeySMAMMTJFYACINQ-UHFFFAOYSA-N
XLogP2.32
TPSA41.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium?
The IUPAC name of 3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium (CID 88784008) is 3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium.
What is the SMILES notation for 3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium?
The canonical SMILES for 3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium is [O-][N+]1=NN(Br)Cc2ccccc21.
What is the InChIKey of 3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium?
The InChIKey is SMAMMTJFYACINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3O/c8-10-5-6-3-1-2-4-7(6)11(12)9-10/h1-4H,5H2.
What are the key properties of 3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium?
3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium has a molecular weight of 228.05 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-oxido-4H-1,2,3-benzotriazin-1-ium is sourced from PubChem (CID 88784008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).