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

C8H5ClN2O2 — CID 13172311

IUPAC4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(Cl)c1-c1ccccc1
InChIInChI=1S/C8H5ClN2O2/c9-8-7(11(12)13-10-8)6-4-2-1-3-5-6/h1-5H
InChIKeyZEJRRMALRXALHS-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.63
Rot. Bonds1

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

4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (PubChem CID 13172311) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
PubChem CID13172311
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(Cl)c1-c1ccccc1
InChIInChI=1S/C8H5ClN2O2/c9-8-7(11(12)13-10-8)6-4-2-1-3-5-6/h1-5H
InChIKeyZEJRRMALRXALHS-UHFFFAOYSA-N
XLogP1.63
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 51.63
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-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The IUPAC name of 4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (CID 13172311) is 4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is [O-][n+]1onc(Cl)c1-c1ccccc1.
What is the InChIKey of 4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The InChIKey is ZEJRRMALRXALHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-8-7(11(12)13-10-8)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium has a molecular weight of 196.59 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 13172311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).