5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol

C14H8F3N4O6+ — CID 143797422

IUPAC5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccc[n+](O)c3C(F)(F)F)no2)cc(O)c1O
InChIInChI=1S/C14H7F3N4O6/c15-14(16,17)11-7(2-1-3-20(11)24)12-18-13(27-19-12)6-4-8(21(25)26)10(23)9(22)5-6/h1-5H,(H2-,18,19,22,23,24)/p+1
InChIKeySGCGKXBEFJSZKJ-UHFFFAOYSA-O
MW385.23 g/mol
LogP2.27
Rot. Bonds3

About 5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol

5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol (PubChem CID 143797422) has the molecular formula C14H8F3N4O6+ and a molecular weight of 385.23 g/mol. Its IUPAC name is 5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
PubChem CID143797422
Molecular FormulaC14H8F3N4O6+
Molecular Weight385.23 g/mol
Exact Mass385.04
IUPAC Name5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccc[n+](O)c3C(F)(F)F)no2)cc(O)c1O
InChIInChI=1S/C14H7F3N4O6/c15-14(16,17)11-7(2-1-3-20(11)24)12-18-13(27-19-12)6-4-8(21(25)26)10(23)9(22)5-6/h1-5H,(H2-,18,19,22,23,24)/p+1
InChIKeySGCGKXBEFJSZKJ-UHFFFAOYSA-O
XLogP2.27
TPSA146.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
5-[3-(3,4-difluoro-5-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496891
5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136628039
5-[3-(5-hydroxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142497013
4-bromo-5-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzene-1,2,3-triol
CID 142496716
5-[3-[(3,4-dihydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496898
5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136627482
3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 68700782
5-[3-[3-(4-hydroxyphenyl)propyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496931
2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
ethyl 5-(3,4-dihydroxy-5-nitrophenyl)-1-methyl-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]pyrrole-3-carboxylate
CID 67036895
3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole
CID 46201934

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol (CID 143797422) is 5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol is O=[N+]([O-])c1cc(-c2nc(-c3ccc[n+](O)c3C(F)(F)F)no2)cc(O)c1O.
What is the InChIKey of 5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
The InChIKey is SGCGKXBEFJSZKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H7F3N4O6/c15-14(16,17)11-7(2-1-3-20(11)24)12-18-13(27-19-12)6-4-8(21(25)26)10(23)9(22)5-6/h1-5H,(H2-,18,19,22,23,24)/p+1.
What are the key properties of 5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol?
5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 385.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 143797422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).