2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile

C10H4F3N3O2 — CID 25269732

IUPAC2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)no[n+]1[O-]
InChIInChI=1S/C10H4F3N3O2/c11-10(12,13)7-3-1-6(2-4-7)9-8(5-14)16(17)18-15-9/h1-4H
InChIKeyFCLXEDQPMBMSSA-UHFFFAOYSA-N
MW255.16 g/mol
LogP1.87
Rot. Bonds1

About 2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile

2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile (PubChem CID 25269732) has the molecular formula C10H4F3N3O2 and a molecular weight of 255.16 g/mol. Its IUPAC name is 2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile.

Molecular Properties

Compound Name2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile
PubChem CID25269732
Molecular FormulaC10H4F3N3O2
Molecular Weight255.16 g/mol
Exact Mass255.03
IUPAC Name2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc(C(F)(F)F)cc2)no[n+]1[O-]
InChIInChI=1S/C10H4F3N3O2/c11-10(12,13)7-3-1-6(2-4-7)9-8(5-14)16(17)18-15-9/h1-4H
InChIKeyFCLXEDQPMBMSSA-UHFFFAOYSA-N
XLogP1.87
TPSA76.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 51.87
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 2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The IUPAC name of 2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile (CID 25269732) is 2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile.
What is the SMILES notation for 2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The canonical SMILES for 2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile is N#Cc1c(-c2ccc(C(F)(F)F)cc2)no[n+]1[O-].
What is the InChIKey of 2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The InChIKey is FCLXEDQPMBMSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F3N3O2/c11-10(12,13)7-3-1-6(2-4-7)9-8(5-14)16(17)18-15-9/h1-4H.
What are the key properties of 2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile?
2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile has a molecular weight of 255.16 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-4-[4-(trifluoromethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile is sourced from PubChem (CID 25269732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).