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

C6H6N4O4 — CID 135398166

IUPAC3-methyl-4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCc1c(-c2no[n+]([O-])c2C)no[n+]1[O-]
InChIInChI=1S/C6H6N4O4/c1-3-5(7-13-9(3)11)6-4(2)10(12)14-8-6/h1-2H3
InChIKeyJFVJUWMCIMDLSY-UHFFFAOYSA-N
MW198.14 g/mol
LogP-0.79
Rot. Bonds1

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

3-methyl-4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 135398166) has the molecular formula C6H6N4O4 and a molecular weight of 198.14 g/mol. Its IUPAC name is 3-methyl-4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-methyl-4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID135398166
Molecular FormulaC6H6N4O4
Molecular Weight198.14 g/mol
Exact Mass198.04
IUPAC Name3-methyl-4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCc1c(-c2no[n+]([O-])c2C)no[n+]1[O-]
InChIInChI=1S/C6H6N4O4/c1-3-5(7-13-9(3)11)6-4(2)10(12)14-8-6/h1-2H3
InChIKeyJFVJUWMCIMDLSY-UHFFFAOYSA-N
XLogP-0.79
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 5-0.79
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-methyl-4-(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-methyl-4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium (CID 135398166) is 3-methyl-4-(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-methyl-4-(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-methyl-4-(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-])c2C)no[n+]1[O-].
What is the InChIKey of 3-methyl-4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is JFVJUWMCIMDLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O4/c1-3-5(7-13-9(3)11)6-4(2)10(12)14-8-6/h1-2H3.
What are the key properties of 3-methyl-4-(4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium?
3-methyl-4-(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 198.14 g/mol, XLogP of -0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(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 135398166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).