2,5-difluoro-4-nitro-1-oxidopyridin-1-ium

C5H2F2N2O3 — CID 84655427

IUPAC2,5-difluoro-4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc(F)[n+]([O-])cc1F
InChIInChI=1S/C5H2F2N2O3/c6-3-2-8(10)5(7)1-4(3)9(11)12/h1-2H
InChIKeyGTJWYRZIXVRHDU-UHFFFAOYSA-N
MW176.08 g/mol
LogP0.51
Rot. Bonds1

About 2,5-difluoro-4-nitro-1-oxidopyridin-1-ium

2,5-difluoro-4-nitro-1-oxidopyridin-1-ium (PubChem CID 84655427) has the molecular formula C5H2F2N2O3 and a molecular weight of 176.08 g/mol. Its IUPAC name is 2,5-difluoro-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2,5-difluoro-4-nitro-1-oxidopyridin-1-ium
PubChem CID84655427
Molecular FormulaC5H2F2N2O3
Molecular Weight176.08 g/mol
Exact Mass176.00
IUPAC Name2,5-difluoro-4-nitro-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc(F)[n+]([O-])cc1F
InChIInChI=1S/C5H2F2N2O3/c6-3-2-8(10)5(7)1-4(3)9(11)12/h1-2H
InChIKeyGTJWYRZIXVRHDU-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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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 2,5-difluoro-4-nitro-1-oxidopyridin-1-ium (CID 84655427) is 2,5-difluoro-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 2,5-difluoro-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 2,5-difluoro-4-nitro-1-oxidopyridin-1-ium is O=[N+]([O-])c1cc(F)[n+]([O-])cc1F.
What is the InChIKey of 2,5-difluoro-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is GTJWYRZIXVRHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F2N2O3/c6-3-2-8(10)5(7)1-4(3)9(11)12/h1-2H.
What are the key properties of 2,5-difluoro-4-nitro-1-oxidopyridin-1-ium?
2,5-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 2,5-difluoro-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 84655427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).