5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium

C13H8BrFN2O3 — CID 71453849

IUPAC5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCc3ccc(Br)cc3F)ccc21
InChIInChI=1S/C13H8BrFN2O3/c14-9-2-1-8(11(15)5-9)7-19-10-3-4-13-12(6-10)16-20-17(13)18/h1-6H,7H2
InChIKeyIBQCNRZJGJRXFX-UHFFFAOYSA-N
MW339.12 g/mol
LogP2.94
Rot. Bonds3

About 5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium

5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium (PubChem CID 71453849) has the molecular formula C13H8BrFN2O3 and a molecular weight of 339.12 g/mol. Its IUPAC name is 5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
PubChem CID71453849
Molecular FormulaC13H8BrFN2O3
Molecular Weight339.12 g/mol
Exact Mass337.97
IUPAC Name5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCc3ccc(Br)cc3F)ccc21
InChIInChI=1S/C13H8BrFN2O3/c14-9-2-1-8(11(15)5-9)7-19-10-3-4-13-12(6-10)16-20-17(13)18/h1-6H,7H2
InChIKeyIBQCNRZJGJRXFX-UHFFFAOYSA-N
XLogP2.94
TPSA62.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.12
LogP ≤ 52.94
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 5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium (CID 71453849) is 5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium is [O-][n+]1onc2cc(OCc3ccc(Br)cc3F)ccc21.
What is the InChIKey of 5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The InChIKey is IBQCNRZJGJRXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O3/c14-9-2-1-8(11(15)5-9)7-19-10-3-4-13-12(6-10)16-20-17(13)18/h1-6H,7H2.
What are the key properties of 5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium has a molecular weight of 339.12 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 71453849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).