1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide

C14H8F3N3O4 — CID 2780641

IUPAC1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C14H8F3N3O4/c15-14(16,17)23-10-4-2-9(3-5-10)18-13(21)8-1-6-12-11(7-8)19-24-20(12)22/h1-7H,(H,18,21)
InChIKeyWXMBAZZTKKVTGC-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.61
Rot. Bonds3

About 1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide

1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide (PubChem CID 2780641) has the molecular formula C14H8F3N3O4 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
PubChem CID2780641
Molecular FormulaC14H8F3N3O4
Molecular Weight339.23 g/mol
Exact Mass339.05
IUPAC Name1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)no[n+]2[O-]
InChIInChI=1S/C14H8F3N3O4/c15-14(16,17)23-10-4-2-9(3-5-10)18-13(21)8-1-6-12-11(7-8)19-24-20(12)22/h1-7H,(H,18,21)
InChIKeyWXMBAZZTKKVTGC-UHFFFAOYSA-N
XLogP2.61
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The IUPAC name of 1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide (CID 2780641) is 1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide.
What is the SMILES notation for 1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The canonical SMILES for 1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)no[n+]2[O-].
What is the InChIKey of 1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
The InChIKey is WXMBAZZTKKVTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O4/c15-14(16,17)23-10-4-2-9(3-5-10)18-13(21)8-1-6-12-11(7-8)19-24-20(12)22/h1-7H,(H,18,21).
What are the key properties of 1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide?
1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide has a molecular weight of 339.23 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[4-(trifluoromethoxy)phenyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide is sourced from PubChem (CID 2780641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).