ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate

C11H9N5O3 — CID 44588653

IUPACethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1n[n+]([O-])c1cnccc12
InChIInChI=1S/C11H9N5O3/c1-2-19-11(17)7-5-13-15-8-3-4-12-6-9(8)16(18)14-10(7)15/h3-6H,2H2,1H3
InChIKeyNYOXZOJDRALNLS-UHFFFAOYSA-N
MW259.23 g/mol
LogP0.09
Rot. Bonds2

About ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate

ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate (PubChem CID 44588653) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate
PubChem CID44588653
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Nameethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1n[n+]([O-])c1cnccc12
InChIInChI=1S/C11H9N5O3/c1-2-19-11(17)7-5-13-15-8-3-4-12-6-9(8)16(18)14-10(7)15/h3-6H,2H2,1H3
InChIKeyNYOXZOJDRALNLS-UHFFFAOYSA-N
XLogP0.09
TPSA96.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate with MolForge

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Related Compounds

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ethyl 7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
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ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762
ethyl 4-(hydroxymethyl)pyridine-3-carboxylate
CID 112757154
ethyl 5-(C-ethyl-N-hydroxycarbonimidoyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 140822119
ethyl 7-methyl-5-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
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ethyl 6-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate?
The IUPAC name of ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate (CID 44588653) is ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate?
The canonical SMILES for ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate is CCOC(=O)c1cnn2c1n[n+]([O-])c1cnccc12.
What is the InChIKey of ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate?
The InChIKey is NYOXZOJDRALNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c1-2-19-11(17)7-5-13-15-8-3-4-12-6-9(8)16(18)14-10(7)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate?
ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate has a molecular weight of 259.23 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxido-2,3,7,11-tetraza-8-azoniatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 44588653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).