2,6-difluoro-4-nitro-1-oxidopyridin-1-ium

C5H2F2N2O3 — CID 102148866

IUPAC2,6-difluoro-4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc(F)[n+]([O-])c(F)c1
InChIInChI=1S/C5H2F2N2O3/c6-4-1-3(9(11)12)2-5(7)8(4)10/h1-2H
InChIKeyRNSHHLSHGXUUIB-UHFFFAOYSA-N
MW176.08 g/mol
LogP0.51
Rot. Bonds1

About 2,6-difluoro-4-nitro-1-oxidopyridin-1-ium

2,6-difluoro-4-nitro-1-oxidopyridin-1-ium (PubChem CID 102148866) has the molecular formula C5H2F2N2O3 and a molecular weight of 176.08 g/mol. Its IUPAC name is 2,6-difluoro-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2,6-difluoro-4-nitro-1-oxidopyridin-1-ium
PubChem CID102148866
Molecular FormulaC5H2F2N2O3
Molecular Weight176.08 g/mol
Exact Mass176.00
IUPAC Name2,6-difluoro-4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc(F)[n+]([O-])c(F)c1
InChIInChI=1S/C5H2F2N2O3/c6-4-1-3(9(11)12)2-5(7)8(4)10/h1-2H
InChIKeyRNSHHLSHGXUUIB-UHFFFAOYSA-N
XLogP0.51
TPSA70.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.08
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-2,4,6-trinitropyridin-1-ium
CID 100982146
2-bromo-6-methyl-4-nitro-1-oxidopyridin-1-ium
CID 2751816
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868
1,3-difluoro-2-methoxy-5-nitrobenzene
CID 605060
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
(2,3-difluoro-5-nitrophenyl)phosphane
CID 142842521
1-fluoro-3-nitrobenzene;sulfur trioxide
CID 167661335
2,5-difluoro-4-nitro-1-oxidopyridin-1-ium
CID 84655427
lithium (3,5-dinitrophenyl)azanide
CID 139243768
5-nitrobenzene-1,2,3-triol
CID 19910425
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
tris(3,5-dinitrophenol);samarium
CID 10818480

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 2,6-difluoro-4-nitro-1-oxidopyridin-1-ium (CID 102148866) is 2,6-difluoro-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 2,6-difluoro-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 2,6-difluoro-4-nitro-1-oxidopyridin-1-ium is O=[N+]([O-])c1cc(F)[n+]([O-])c(F)c1.
What is the InChIKey of 2,6-difluoro-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is RNSHHLSHGXUUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F2N2O3/c6-4-1-3(9(11)12)2-5(7)8(4)10/h1-2H.
What are the key properties of 2,6-difluoro-4-nitro-1-oxidopyridin-1-ium?
2,6-difluoro-4-nitro-1-oxidopyridin-1-ium has a molecular weight of 176.08 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 102148866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).