3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium

C11H9BrN4O2 — CID 10086624

IUPAC3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium
SMILESCCOc1ccc2n[n+]([O-])c3c(Br)cnn3c2c1
InChIInChI=1S/C11H9BrN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(16(17)14-9)8(12)6-13-15/h3-6H,2H2,1H3
InChIKeyYIQYJILTJJUNKQ-UHFFFAOYSA-N
MW309.12 g/mol
LogP1.68
Rot. Bonds2

About 3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium

3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium (PubChem CID 10086624) has the molecular formula C11H9BrN4O2 and a molecular weight of 309.12 g/mol. Its IUPAC name is 3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium.

Molecular Properties

Compound Name3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium
PubChem CID10086624
Molecular FormulaC11H9BrN4O2
Molecular Weight309.12 g/mol
Exact Mass307.99
IUPAC Name3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium
SMILESCCOc1ccc2n[n+]([O-])c3c(Br)cnn3c2c1
InChIInChI=1S/C11H9BrN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(16(17)14-9)8(12)6-13-15/h3-6H,2H2,1H3
InChIKeyYIQYJILTJJUNKQ-UHFFFAOYSA-N
XLogP1.68
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
CID 10398949
3-bromo-6-ethoxypyrazolo[1,5-a]pyridine
CID 168926465
6-ethoxy-1-ethylbenzimidazole
CID 54758751
4-bromo-7-ethoxyquinoline
CID 119087799
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethoxyphenyl)methanone
CID 114638798
2-(4-bromo-5-ethoxypyrazol-1-yl)-N,N-dimethylethanamine
CID 170946236
6-ethoxy-3-fluoroquinoline
CID 90101959
6-ethoxy-2-(nitromethyl)quinoxaline
CID 119090431
6-ethoxy-1-(piperidin-1-ylmethyl)benzimidazole
CID 95909409
2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole
CID 82334898
4-(2-bromo-4-ethoxyphenoxy)aniline
CID 22688226
6-ethoxy-2-piperazin-1-ylquinoline
CID 82166097

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium?
The IUPAC name of 3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium (CID 10086624) is 3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium.
What is the SMILES notation for 3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium?
The canonical SMILES for 3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium is CCOc1ccc2n[n+]([O-])c3c(Br)cnn3c2c1.
What is the InChIKey of 3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium?
The InChIKey is YIQYJILTJJUNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O2/c1-2-18-7-3-4-9-10(5-7)15-11(16(17)14-9)8(12)6-13-15/h3-6H,2H2,1H3.
What are the key properties of 3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium?
3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium has a molecular weight of 309.12 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium is sourced from PubChem (CID 10086624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).