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

C8H5ClN2O2 — CID 13172309

IUPAC3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2ccccc2)c1Cl
InChIInChI=1S/C8H5ClN2O2/c9-8-7(10-13-11(8)12)6-4-2-1-3-5-6/h1-5H
InChIKeyAVBKQRBVXWFMPF-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.63
Rot. Bonds1

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

3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium (PubChem CID 13172309) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
PubChem CID13172309
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(-c2ccccc2)c1Cl
InChIInChI=1S/C8H5ClN2O2/c9-8-7(10-13-11(8)12)6-4-2-1-3-5-6/h1-5H
InChIKeyAVBKQRBVXWFMPF-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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Related Compounds

(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine
CID 59637608
N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide
CID 19933164
3,5,6-trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium
CID 136797982
N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide
CID 135897902
N,N-dimethyl-2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)sulfonyl]acetamide
CID 44561646
3-(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium
CID 155812661
4-chloro-3-phenyl-[1,2]oxazolo[4,5-d]pyridazine
CID 58504273
3-(bromomethyl)-4-(4-methylphenyl)-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524162
2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide
CID 10266552
4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
CID 12613559
4-ethoxy-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
CID 1076510
5-chloro-2-methyl-1-oxido-3-phenylpyrazin-1-ium
CID 12827795

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium (CID 13172309) is 3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium is [O-][n+]1onc(-c2ccccc2)c1Cl.
What is the InChIKey of 3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
The InChIKey is AVBKQRBVXWFMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-8-7(10-13-11(8)12)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium?
3-chloro-2-oxido-4-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 3-chloro-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 13172309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).