3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium

C8H6N4O2 — CID 548516

IUPAC3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
SMILES[O-][n+]1onc2c1CCc1nnccc1-2
InChIInChI=1S/C8H6N4O2/c13-12-7-2-1-6-5(3-4-9-10-6)8(7)11-14-12/h3-4H,1-2H2
InChIKeyXWPXFMYATLQBKY-UHFFFAOYSA-N
MW190.16 g/mol
LogP-0.14
Rot. Bonds

About 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium

3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium (PubChem CID 548516) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium.

Molecular Properties

Compound Name3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
PubChem CID548516
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
SMILES[O-][n+]1onc2c1CCc1nnccc1-2
InChIInChI=1S/C8H6N4O2/c13-12-7-2-1-6-5(3-4-9-10-6)8(7)11-14-12/h3-4H,1-2H2
InChIKeyXWPXFMYATLQBKY-UHFFFAOYSA-N
XLogP-0.14
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The IUPAC name of 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium (CID 548516) is 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium.
What is the SMILES notation for 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The canonical SMILES for 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium is [O-][n+]1onc2c1CCc1nnccc1-2.
What is the InChIKey of 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The InChIKey is XWPXFMYATLQBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c13-12-7-2-1-6-5(3-4-9-10-6)8(7)11-14-12/h3-4H,1-2H2.
What are the key properties of 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium has a molecular weight of 190.16 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium is sourced from PubChem (CID 548516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).