4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

C12H3FN6O4 — CID 25270070

IUPAC4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2cc(F)cc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-]
InChIInChI=1S/C12H3FN6O4/c13-8-2-6(11-9(4-14)18(20)22-16-11)1-7(3-8)12-10(5-15)19(21)23-17-12/h1-3H
InChIKeyVUWFBWLIFIYXLD-UHFFFAOYSA-N
MW314.19 g/mol
LogP0.15
Rot. Bonds2

About 4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (PubChem CID 25270070) has the molecular formula C12H3FN6O4 and a molecular weight of 314.19 g/mol. Its IUPAC name is 4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.

Molecular Properties

Compound Name4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
PubChem CID25270070
Molecular FormulaC12H3FN6O4
Molecular Weight314.19 g/mol
Exact Mass314.02
IUPAC Name4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2cc(F)cc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-]
InChIInChI=1S/C12H3FN6O4/c13-8-2-6(11-9(4-14)18(20)22-16-11)1-7(3-8)12-10(5-15)19(21)23-17-12/h1-3H
InChIKeyVUWFBWLIFIYXLD-UHFFFAOYSA-N
XLogP0.15
TPSA153.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The IUPAC name of 4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (CID 25270070) is 4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.
What is the SMILES notation for 4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The canonical SMILES for 4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is N#Cc1c(-c2cc(F)cc(-c3no[n+]([O-])c3C#N)c2)no[n+]1[O-].
What is the InChIKey of 4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The InChIKey is VUWFBWLIFIYXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3FN6O4/c13-8-2-6(11-9(4-14)18(20)22-16-11)1-7(3-8)12-10(5-15)19(21)23-17-12/h1-3H.
What are the key properties of 4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile has a molecular weight of 314.19 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-5-fluorophenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is sourced from PubChem (CID 25270070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).