3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione

C8H4N4O4 — CID 135453303

IUPAC3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione
SMILESO=c1[nH]c2cc3no[n+]([O-])c3cc2[nH]c1=O
InChIInChI=1S/C8H4N4O4/c13-7-8(14)10-4-2-6-5(1-3(4)9-7)11-16-12(6)15/h1-2H,(H,9,13)(H,10,14)
InChIKeyGBLOKWQVACPFGV-UHFFFAOYSA-N
MW220.14 g/mol
LogP-1.01
Rot. Bonds

About 3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione

3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione (PubChem CID 135453303) has the molecular formula C8H4N4O4 and a molecular weight of 220.14 g/mol. Its IUPAC name is 3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione.

Molecular Properties

Compound Name3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione
PubChem CID135453303
Molecular FormulaC8H4N4O4
Molecular Weight220.14 g/mol
Exact Mass220.02
IUPAC Name3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione
SMILESO=c1[nH]c2cc3no[n+]([O-])c3cc2[nH]c1=O
InChIInChI=1S/C8H4N4O4/c13-7-8(14)10-4-2-6-5(1-3(4)9-7)11-16-12(6)15/h1-2H,(H,9,13)(H,10,14)
InChIKeyGBLOKWQVACPFGV-UHFFFAOYSA-N
XLogP-1.01
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.14
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione?
The IUPAC name of 3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione (CID 135453303) is 3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione.
What is the SMILES notation for 3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione?
The canonical SMILES for 3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione is O=c1[nH]c2cc3no[n+]([O-])c3cc2[nH]c1=O.
What is the InChIKey of 3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione?
The InChIKey is GBLOKWQVACPFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4O4/c13-7-8(14)10-4-2-6-5(1-3(4)9-7)11-16-12(6)15/h1-2H,(H,9,13)(H,10,14).
What are the key properties of 3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione?
3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione has a molecular weight of 220.14 g/mol, XLogP of -1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-5,8-dihydro-[1,2,5]oxadiazolo[3,4-g]quinoxalin-3-ium-6,7-dione is sourced from PubChem (CID 135453303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).