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

C13H9FN2O3 — CID 71455577

IUPAC5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCc3ccc(F)cc3)ccc21
InChIInChI=1S/C13H9FN2O3/c14-10-3-1-9(2-4-10)8-18-11-5-6-13-12(7-11)15-19-16(13)17/h1-7H,8H2
InChIKeyGPXGDMHZLBQLNO-UHFFFAOYSA-N
MW260.22 g/mol
LogP2.18
Rot. Bonds3

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

5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium (PubChem CID 71455577) has the molecular formula C13H9FN2O3 and a molecular weight of 260.22 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
PubChem CID71455577
Molecular FormulaC13H9FN2O3
Molecular Weight260.22 g/mol
Exact Mass260.06
IUPAC Name5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILES[O-][n+]1onc2cc(OCc3ccc(F)cc3)ccc21
InChIInChI=1S/C13H9FN2O3/c14-10-3-1-9(2-4-10)8-18-11-5-6-13-12(7-11)15-19-16(13)17/h1-7H,8H2
InChIKeyGPXGDMHZLBQLNO-UHFFFAOYSA-N
XLogP2.18
TPSA62.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxybenzofurazan 3-oxide
CID 548515
5-Methoxybenzofurazan
CID 138228
5-[3-[4-[2-(4-Fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride
CID 44528917
5-(Benzyloxy)Benzo[C][1,2,5]Oxadiazole 1-Oxide
CID 71450214
5-[(4-Methylphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71452042
5-[(4-Chlorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71461005
5-[(3-Nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71461007
5-[(E)-2-(4-methoxyphenyl)ethenyl]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 44423912
5-(Naphthalen-2-ylmethoxy)-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71452043
5-[(4-Methoxyphenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71453848
5-[(4-Bromo-2-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 71453849
1-Oxido-5-[[4-(trifluoromethyl)phenyl]methoxy]-2,1,3-benzoxadiazol-1-ium
CID 71455578

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium (CID 71455577) is 5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium is [O-][n+]1onc2cc(OCc3ccc(F)cc3)ccc21.
What is the InChIKey of 5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The InChIKey is GPXGDMHZLBQLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3/c14-10-3-1-9(2-4-10)8-18-11-5-6-13-12(7-11)15-19-16(13)17/h1-7H,8H2.
What are the key properties of 5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium has a molecular weight of 260.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 71455577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).