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

C10H10N2O3 — CID 1076510

IUPAC4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESCCOc1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C10H10N2O3/c1-2-14-10-9(12(13)15-11-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyIPYXMTZYEGTWKP-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.37
Rot. Bonds3

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

4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (PubChem CID 1076510) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
PubChem CID1076510
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESCCOc1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C10H10N2O3/c1-2-14-10-9(12(13)15-11-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyIPYXMTZYEGTWKP-UHFFFAOYSA-N
XLogP1.37
TPSA62.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The IUPAC name of 4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (CID 1076510) is 4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is CCOc1no[n+]([O-])c1-c1ccccc1.
What is the InChIKey of 4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The InChIKey is IPYXMTZYEGTWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-2-14-10-9(12(13)15-11-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of 4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium has a molecular weight of 206.20 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 1076510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).