3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium

C6H4N4O3 — CID 601975

IUPAC3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium
SMILES[O-][n+]1onc2c1CCc1nonc1-2
InChIInChI=1S/C6H4N4O3/c11-10-4-2-1-3-5(8-12-7-3)6(4)9-13-10/h1-2H2
InChIKeyNTWGWMAMMJDVAR-UHFFFAOYSA-N
MW180.12 g/mol
LogP-0.54
Rot. Bonds

About 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium

3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium (PubChem CID 601975) has the molecular formula C6H4N4O3 and a molecular weight of 180.12 g/mol. Its IUPAC name is 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium.

Molecular Properties

Compound Name3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium
PubChem CID601975
Molecular FormulaC6H4N4O3
Molecular Weight180.12 g/mol
Exact Mass180.03
IUPAC Name3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium
SMILES[O-][n+]1onc2c1CCc1nonc1-2
InChIInChI=1S/C6H4N4O3/c11-10-4-2-1-3-5(8-12-7-3)6(4)9-13-10/h1-2H2
InChIKeyNTWGWMAMMJDVAR-UHFFFAOYSA-N
XLogP-0.54
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.12
LogP ≤ 5-0.54
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-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium?
The IUPAC name of 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium (CID 601975) is 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium.
What is the SMILES notation for 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium?
The canonical SMILES for 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium is [O-][n+]1onc2c1CCc1nonc1-2.
What is the InChIKey of 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium?
The InChIKey is NTWGWMAMMJDVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O3/c11-10-4-2-1-3-5(8-12-7-3)6(4)9-13-10/h1-2H2.
What are the key properties of 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium?
3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium has a molecular weight of 180.12 g/mol, XLogP of -0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-e][2,1,3]benzoxadiazol-3-ium is sourced from PubChem (CID 601975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).