4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium

C9H8N2O2 — CID 13144102

IUPAC4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESCc1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C9H8N2O2/c1-7-9(11(12)13-10-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyQWDAWMYUIOELBQ-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.28
Rot. Bonds1

About 4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium

4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (PubChem CID 13144102) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
PubChem CID13144102
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESCc1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C9H8N2O2/c1-7-9(11(12)13-10-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyQWDAWMYUIOELBQ-UHFFFAOYSA-N
XLogP1.28
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The IUPAC name of 4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (CID 13144102) is 4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is Cc1no[n+]([O-])c1-c1ccccc1.
What is the InChIKey of 4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The InChIKey is QWDAWMYUIOELBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-7-9(11(12)13-10-7)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium has a molecular weight of 176.17 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 13144102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).