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

C8H6N6O6 — CID 10446486

IUPAC3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCc1c(-c2no[n+]([O-])c2-c2no[n+]([O-])c2C)no[n+]1[O-]
InChIInChI=1S/C8H6N6O6/c1-3-5(9-18-12(3)15)7-8(14(17)20-11-7)6-4(2)13(16)19-10-6/h1-2H3
InChIKeyHREPCJSNBIOHAS-UHFFFAOYSA-N
MW282.17 g/mol
LogP-1.50
Rot. Bonds2

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

3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 10446486) has the molecular formula C8H6N6O6 and a molecular weight of 282.17 g/mol. Its IUPAC name is 3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID10446486
Molecular FormulaC8H6N6O6
Molecular Weight282.17 g/mol
Exact Mass282.03
IUPAC Name3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCc1c(-c2no[n+]([O-])c2-c2no[n+]([O-])c2C)no[n+]1[O-]
InChIInChI=1S/C8H6N6O6/c1-3-5(9-18-12(3)15)7-8(14(17)20-11-7)6-4(2)13(16)19-10-6/h1-2H3
InChIKeyHREPCJSNBIOHAS-UHFFFAOYSA-N
XLogP-1.50
TPSA158.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium (CID 10446486) is 3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium is Cc1c(-c2no[n+]([O-])c2-c2no[n+]([O-])c2C)no[n+]1[O-].
What is the InChIKey of 3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is HREPCJSNBIOHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6O6/c1-3-5(9-18-12(3)15)7-8(14(17)20-11-7)6-4(2)13(16)19-10-6/h1-2H3.
What are the key properties of 3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium?
3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 282.17 g/mol, XLogP of -1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 10446486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).