3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium

C6H4N4O4 — CID 607187

IUPAC3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium
SMILES[O-][n+]1onc2c1CCc1no[n+]([O-])c1-2
InChIInChI=1S/C6H4N4O4/c11-9-4-2-1-3-6(5(4)8-14-9)10(12)13-7-3/h1-2H2
InChIKeyLDSAWXPLHYDIQR-UHFFFAOYSA-N
MW196.12 g/mol
LogP-1.30
Rot. Bonds

About 3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium

3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium (PubChem CID 607187) has the molecular formula C6H4N4O4 and a molecular weight of 196.12 g/mol. Its IUPAC name is 3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium.

Molecular Properties

Compound Name3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium
PubChem CID607187
Molecular FormulaC6H4N4O4
Molecular Weight196.12 g/mol
Exact Mass196.02
IUPAC Name3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium
SMILES[O-][n+]1onc2c1CCc1no[n+]([O-])c1-2
InChIInChI=1S/C6H4N4O4/c11-9-4-2-1-3-6(5(4)8-14-9)10(12)13-7-3/h1-2H2
InChIKeyLDSAWXPLHYDIQR-UHFFFAOYSA-N
XLogP-1.30
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium?
The IUPAC name of 3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium (CID 607187) is 3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium.
What is the SMILES notation for 3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium?
The canonical SMILES for 3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium is [O-][n+]1onc2c1CCc1no[n+]([O-])c1-2.
What is the InChIKey of 3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium?
The InChIKey is LDSAWXPLHYDIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O4/c11-9-4-2-1-3-6(5(4)8-14-9)10(12)13-7-3/h1-2H2.
What are the key properties of 3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium?
3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium has a molecular weight of 196.12 g/mol, XLogP of -1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dioxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazole-3,8-diium is sourced from PubChem (CID 607187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).