5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium

C9H6N4O2 — CID 12745684

IUPAC5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium
SMILESCc1cccc2nc3no[n+]([O-])c3nc12
InChIInChI=1S/C9H6N4O2/c1-5-3-2-4-6-7(5)11-9-8(10-6)12-15-13(9)14/h2-4H,1H3
InChIKeyABRCRRNHBKAXCS-UHFFFAOYSA-N
MW202.17 g/mol
LogP0.71
Rot. Bonds

About 5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium

5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium (PubChem CID 12745684) has the molecular formula C9H6N4O2 and a molecular weight of 202.17 g/mol. Its IUPAC name is 5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium.

Molecular Properties

Compound Name5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium
PubChem CID12745684
Molecular FormulaC9H6N4O2
Molecular Weight202.17 g/mol
Exact Mass202.05
IUPAC Name5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium
SMILESCc1cccc2nc3no[n+]([O-])c3nc12
InChIInChI=1S/C9H6N4O2/c1-5-3-2-4-6-7(5)11-9-8(10-6)12-15-13(9)14/h2-4H,1H3
InChIKeyABRCRRNHBKAXCS-UHFFFAOYSA-N
XLogP0.71
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium?
The IUPAC name of 5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium (CID 12745684) is 5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium.
What is the SMILES notation for 5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium?
The canonical SMILES for 5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium is Cc1cccc2nc3no[n+]([O-])c3nc12.
What is the InChIKey of 5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium?
The InChIKey is ABRCRRNHBKAXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2/c1-5-3-2-4-6-7(5)11-9-8(10-6)12-15-13(9)14/h2-4H,1H3.
What are the key properties of 5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium?
5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium has a molecular weight of 202.17 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-b]quinoxalin-3-ium is sourced from PubChem (CID 12745684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).