5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium

C6H3FN2O2 — CID 15206507

IUPAC5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILES[O-][n+]1onc2ccc(F)cc21
InChIInChI=1S/C6H3FN2O2/c7-4-1-2-5-6(3-4)9(10)11-8-5/h1-3H
InChIKeyKXHWIQJBWCADRU-UHFFFAOYSA-N
MW154.10 g/mol
LogP0.60
Rot. Bonds

About 5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium

5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium (PubChem CID 15206507) has the molecular formula C6H3FN2O2 and a molecular weight of 154.10 g/mol. Its IUPAC name is 5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium.

Molecular Properties

Compound Name5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium
PubChem CID15206507
Molecular FormulaC6H3FN2O2
Molecular Weight154.10 g/mol
Exact Mass154.02
IUPAC Name5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium
SMILES[O-][n+]1onc2ccc(F)cc21
InChIInChI=1S/C6H3FN2O2/c7-4-1-2-5-6(3-4)9(10)11-8-5/h1-3H
InChIKeyKXHWIQJBWCADRU-UHFFFAOYSA-N
XLogP0.60
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.10
LogP ≤ 50.60
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 5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The IUPAC name of 5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium (CID 15206507) is 5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium.
What is the SMILES notation for 5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The canonical SMILES for 5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium is [O-][n+]1onc2ccc(F)cc21.
What is the InChIKey of 5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium?
The InChIKey is KXHWIQJBWCADRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3FN2O2/c7-4-1-2-5-6(3-4)9(10)11-8-5/h1-3H.
What are the key properties of 5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium?
5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium has a molecular weight of 154.10 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-oxido-2,1,3-benzoxadiazol-3-ium is sourced from PubChem (CID 15206507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).