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

C11H10N4O2 — CID 10398949

IUPAC8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
SMILESCCOc1ccc2c(c1)n1nccc1n[n+]2[O-]
InChIInChI=1S/C11H10N4O2/c1-2-17-8-3-4-9-10(7-8)14-11(5-6-12-14)13-15(9)16/h3-7H,2H2,1H3
InChIKeyWJTPADAUNYWPAF-UHFFFAOYSA-N
MW230.23 g/mol
LogP0.91
Rot. Bonds2

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

8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium (PubChem CID 10398949) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is 8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium.

Molecular Properties

Compound Name8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
PubChem CID10398949
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
SMILESCCOc1ccc2c(c1)n1nccc1n[n+]2[O-]
InChIInChI=1S/C11H10N4O2/c1-2-17-8-3-4-9-10(7-8)14-11(5-6-12-14)13-15(9)16/h3-7H,2H2,1H3
InChIKeyWJTPADAUNYWPAF-UHFFFAOYSA-N
XLogP0.91
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 50.91
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

3-bromo-8-ethoxy-4-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-4-ium
CID 10086624
2-aminoethyl-(6-ethoxy-4-oxido-1-oxo-1,2,4-benzotriazin-1-ium-3-yl)-dimethylazanium
CID 91016213
6-ethoxy-3-methyl-1,2-benzoxazole
CID 119094129
6-ethoxy-1-ethylbenzimidazole
CID 54758751
1-(2-chloro-4-ethoxyphenyl)pyrazole
CID 91589970
2-chloro-7-ethoxy-5-oxidophenazin-5-ium
CID 102009314
2,6-diethoxyanthracene
CID 12651989
5-ethoxy-3-pyridin-2-yl-1H-benzimidazol-2-one
CID 54505929
5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine
CID 19608368
4-ethoxy-2-ethylpyridine
CID 59520086
6-ethoxy-1,4-dioxido-3-phenylquinoxaline-1,4-diium-2-amine
CID 135484666
4-(5-ethoxypyrazolo[1,5-a]pyridin-3-yl)aniline
CID 177175604

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
The IUPAC name of 8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium (CID 10398949) is 8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium.
What is the SMILES notation for 8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
The canonical SMILES for 8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium is CCOc1ccc2c(c1)n1nccc1n[n+]2[O-].
What is the InChIKey of 8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
The InChIKey is WJTPADAUNYWPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2/c1-2-17-8-3-4-9-10(7-8)14-11(5-6-12-14)13-15(9)16/h3-7H,2H2,1H3.
What are the key properties of 8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium has a molecular weight of 230.23 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium is sourced from PubChem (CID 10398949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).