3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium

C10H10N6O4 — CID 139246493

IUPAC3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCCc1nonc1-c1no[n+]([O-])c1-c1nonc1CC
InChIInChI=1S/C10H10N6O4/c1-3-5-7(13-18-11-5)9-10(16(17)20-15-9)8-6(4-2)12-19-14-8/h3-4H2,1-2H3
InChIKeyADMPQVZARXXEIA-UHFFFAOYSA-N
MW278.23 g/mol
LogP0.53
Rot. Bonds4

About 3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium

3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 139246493) has the molecular formula C10H10N6O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID139246493
Molecular FormulaC10H10N6O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCCc1nonc1-c1no[n+]([O-])c1-c1nonc1CC
InChIInChI=1S/C10H10N6O4/c1-3-5-7(13-18-11-5)9-10(16(17)20-15-9)8-6(4-2)12-19-14-8/h3-4H2,1-2H3
InChIKeyADMPQVZARXXEIA-UHFFFAOYSA-N
XLogP0.53
TPSA130.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium (CID 139246493) is 3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium is CCc1nonc1-c1no[n+]([O-])c1-c1nonc1CC.
What is the InChIKey of 3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is ADMPQVZARXXEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O4/c1-3-5-7(13-18-11-5)9-10(16(17)20-15-9)8-6(4-2)12-19-14-8/h3-4H2,1-2H3.
What are the key properties of 3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium?
3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 278.23 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-ethyl-1,2,5-oxadiazol-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 139246493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).