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

C16H9F3N2O6 — CID 67037023

IUPAC3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2coc(-c3cc(C(F)(F)F)c[n+]([O-])c3)c2)cc(O)c1O
InChIInChI=1S/C16H9F3N2O6/c17-16(18,19)11-1-9(5-20(24)6-11)14-4-10(7-27-14)8-2-12(21(25)26)15(23)13(22)3-8/h1-7,22-23H
InChIKeyZGLDJQXIXSIROH-UHFFFAOYSA-N
MW382.25 g/mol
LogP3.59
Rot. Bonds3

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

3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol (PubChem CID 67037023) has the molecular formula C16H9F3N2O6 and a molecular weight of 382.25 g/mol. Its IUPAC name is 3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol
PubChem CID67037023
Molecular FormulaC16H9F3N2O6
Molecular Weight382.25 g/mol
Exact Mass382.04
IUPAC Name3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2coc(-c3cc(C(F)(F)F)c[n+]([O-])c3)c2)cc(O)c1O
InChIInChI=1S/C16H9F3N2O6/c17-16(18,19)11-1-9(5-20(24)6-11)14-4-10(7-27-14)8-2-12(21(25)26)15(23)13(22)3-8/h1-7,22-23H
InChIKeyZGLDJQXIXSIROH-UHFFFAOYSA-N
XLogP3.59
TPSA123.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol?
The IUPAC name of 3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol (CID 67037023) is 3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol.
What is the SMILES notation for 3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol?
The canonical SMILES for 3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol is O=[N+]([O-])c1cc(-c2coc(-c3cc(C(F)(F)F)c[n+]([O-])c3)c2)cc(O)c1O.
What is the InChIKey of 3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol?
The InChIKey is ZGLDJQXIXSIROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O6/c17-16(18,19)11-1-9(5-20(24)6-11)14-4-10(7-27-14)8-2-12(21(25)26)15(23)13(22)3-8/h1-7,22-23H.
What are the key properties of 3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol?
3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol has a molecular weight of 382.25 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[5-[1-oxido-5-(trifluoromethyl)pyridin-1-ium-3-yl]furan-3-yl]benzene-1,2-diol is sourced from PubChem (CID 67037023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).