3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide

C11H9F3N3O3+ — CID 53290328

IUPAC3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide
SMILESC[n+]1[nH]oc(=O)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O3/c1-17-8(10(19)20-16-17)9(18)15-7-4-2-3-6(5-7)11(12,13)14/h2-5H,1H3,(H-,15,16,18,19)/p+1
InChIKeyCJVDKZRWDQHECL-UHFFFAOYSA-O
MW288.21 g/mol
LogP1.06
Rot. Bonds2

About 3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide

3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide (PubChem CID 53290328) has the molecular formula C11H9F3N3O3+ and a molecular weight of 288.21 g/mol. Its IUPAC name is 3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide.

Molecular Properties

Compound Name3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide
PubChem CID53290328
Molecular FormulaC11H9F3N3O3+
Molecular Weight288.21 g/mol
Exact Mass288.06
IUPAC Name3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide
SMILESC[n+]1[nH]oc(=O)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O3/c1-17-8(10(19)20-16-17)9(18)15-7-4-2-3-6(5-7)11(12,13)14/h2-5H,1H3,(H-,15,16,18,19)/p+1
InChIKeyCJVDKZRWDQHECL-UHFFFAOYSA-O
XLogP1.06
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide?
The IUPAC name of 3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide (CID 53290328) is 3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide.
What is the SMILES notation for 3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide?
The canonical SMILES for 3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide is C[n+]1[nH]oc(=O)c1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide?
The InChIKey is CJVDKZRWDQHECL-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H8F3N3O3/c1-17-8(10(19)20-16-17)9(18)15-7-4-2-3-6(5-7)11(12,13)14/h2-5H,1H3,(H-,15,16,18,19)/p+1.
What are the key properties of 3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide?
3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide has a molecular weight of 288.21 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-N-[3-(trifluoromethyl)phenyl]-2H-oxadiazol-3-ium-4-carboxamide is sourced from PubChem (CID 53290328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).