3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol

C15H8F3N3O6 — CID 67499833

IUPAC3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2coc(-c3cc(C(F)(F)F)c[n+]([O-])c3)n2)cc(O)c1O
InChIInChI=1S/C15H8F3N3O6/c16-15(17,18)9-1-8(4-20(24)5-9)14-19-10(6-27-14)7-2-11(21(25)26)13(23)12(22)3-7/h1-6,22-23H
InChIKeyCXIFRSGJAPXSRA-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.98
Rot. Bonds3

About 3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol

3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol (PubChem CID 67499833) has the molecular formula C15H8F3N3O6 and a molecular weight of 383.24 g/mol. Its IUPAC name is 3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol
PubChem CID67499833
Molecular FormulaC15H8F3N3O6
Molecular Weight383.24 g/mol
Exact Mass383.04
IUPAC Name3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2coc(-c3cc(C(F)(F)F)c[n+]([O-])c3)n2)cc(O)c1O
InChIInChI=1S/C15H8F3N3O6/c16-15(17,18)9-1-8(4-20(24)5-9)14-19-10(6-27-14)7-2-11(21(25)26)13(23)12(22)3-7/h1-6,22-23H
InChIKeyCXIFRSGJAPXSRA-UHFFFAOYSA-N
XLogP2.98
TPSA136.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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

3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol
CID 67037023
5-[2-(2-chloro-4,5,6-trimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol
CID 87244459
5-[2-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol
CID 87244512
5-[2-(2-bromo-4,5,6-trimethyl-3-pyridinyl)-1,3-oxazol-4-yl]-3-nitrobenzene-1,2-diol
CID 87543344
(E)-2-(3,4-dihydroxy-5-nitrophenyl)-3-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]prop-2-enenitrile
CID 69253879
5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 143797422
3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 68700782
5-[3-(3,4-difluoro-5-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496891
4-[4-hydroxy-3-nitro-5-(trifluoromethyl)phenyl]-2-nitro-6-(trifluoromethyl)phenol
CID 141042032
3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
CID 135894296
5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136628039
2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol?
The IUPAC name of 3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol (CID 67499833) is 3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol is O=[N+]([O-])c1cc(-c2coc(-c3cc(C(F)(F)F)c[n+]([O-])c3)n2)cc(O)c1O.
What is the InChIKey of 3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol?
The InChIKey is CXIFRSGJAPXSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O6/c16-15(17,18)9-1-8(4-20(24)5-9)14-19-10(6-27-14)7-2-11(21(25)26)13(23)12(22)3-7/h1-6,22-23H.
What are the key properties of 3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol?
3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol has a molecular weight of 383.24 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[2-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]-1,3-oxazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 67499833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).