4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium

C16H8F2N4O2 — CID 617300

IUPAC4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
SMILES[O-][n+]1onc2c(-c3ccc(F)cc3)nnc(-c3ccc(F)cc3)c21
InChIInChI=1S/C16H8F2N4O2/c17-11-5-1-9(2-6-11)13-15-16(22(23)24-21-15)14(20-19-13)10-3-7-12(18)8-4-10/h1-8H
InChIKeyGLSNZYUXJLGEJK-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.86
Rot. Bonds2

About 4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium

4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium (PubChem CID 617300) has the molecular formula C16H8F2N4O2 and a molecular weight of 326.26 g/mol. Its IUPAC name is 4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium.

Molecular Properties

Compound Name4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
PubChem CID617300
Molecular FormulaC16H8F2N4O2
Molecular Weight326.26 g/mol
Exact Mass326.06
IUPAC Name4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
SMILES[O-][n+]1onc2c(-c3ccc(F)cc3)nnc(-c3ccc(F)cc3)c21
InChIInChI=1S/C16H8F2N4O2/c17-11-5-1-9(2-6-11)13-15-16(22(23)24-21-15)14(20-19-13)10-3-7-12(18)8-4-10/h1-8H
InChIKeyGLSNZYUXJLGEJK-UHFFFAOYSA-N
XLogP2.86
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The IUPAC name of 4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium (CID 617300) is 4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium.
What is the SMILES notation for 4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The canonical SMILES for 4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium is [O-][n+]1onc2c(-c3ccc(F)cc3)nnc(-c3ccc(F)cc3)c21.
What is the InChIKey of 4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The InChIKey is GLSNZYUXJLGEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N4O2/c17-11-5-1-9(2-6-11)13-15-16(22(23)24-21-15)14(20-19-13)10-3-7-12(18)8-4-10/h1-8H.
What are the key properties of 4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium has a molecular weight of 326.26 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-fluorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium is sourced from PubChem (CID 617300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).