3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium

C9H7ClN2O2 — CID 10058975

IUPAC3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2ccccc2)c1CCl
InChIInChI=1S/C9H7ClN2O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNREYEXWRWAMJMT-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.71
Rot. Bonds2

About 3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium

3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium (PubChem CID 10058975) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
PubChem CID10058975
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2ccccc2)c1CCl
InChIInChI=1S/C9H7ClN2O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyNREYEXWRWAMJMT-UHFFFAOYSA-N
XLogP1.71
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium (CID 10058975) is 3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium is [O-][n+]1onc(-c2ccccc2)c1CCl.
What is the InChIKey of 3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
The InChIKey is NREYEXWRWAMJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium has a molecular weight of 210.62 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 10058975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).