1-fluoro-2,4,6-trinitropyridin-1-ium

C5H2FN4O6+ — CID 100982146

IUPAC1-fluoro-2,4,6-trinitropyridin-1-ium
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])[n+](F)c([N+](=O)[O-])c1
InChIInChI=1S/C5H2FN4O6/c6-7-4(9(13)14)1-3(8(11)12)2-5(7)10(15)16/h1-2H/q+1
InChIKeyQLASNWUTJRECDB-UHFFFAOYSA-N
MW233.09 g/mol
LogP0.43
Rot. Bonds3

About 1-fluoro-2,4,6-trinitropyridin-1-ium

1-fluoro-2,4,6-trinitropyridin-1-ium (PubChem CID 100982146) has the molecular formula C5H2FN4O6+ and a molecular weight of 233.09 g/mol. Its IUPAC name is 1-fluoro-2,4,6-trinitropyridin-1-ium.

Molecular Properties

Compound Name1-fluoro-2,4,6-trinitropyridin-1-ium
PubChem CID100982146
Molecular FormulaC5H2FN4O6+
Molecular Weight233.09 g/mol
Exact Mass233.00
IUPAC Name1-fluoro-2,4,6-trinitropyridin-1-ium
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])[n+](F)c([N+](=O)[O-])c1
InChIInChI=1S/C5H2FN4O6/c6-7-4(9(13)14)1-3(8(11)12)2-5(7)10(15)16/h1-2H/q+1
InChIKeyQLASNWUTJRECDB-UHFFFAOYSA-N
XLogP0.43
TPSA133.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.09
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-fluoro-2,4,6-trinitropyridin-1-ium?
The IUPAC name of 1-fluoro-2,4,6-trinitropyridin-1-ium (CID 100982146) is 1-fluoro-2,4,6-trinitropyridin-1-ium.
What is the SMILES notation for 1-fluoro-2,4,6-trinitropyridin-1-ium?
The canonical SMILES for 1-fluoro-2,4,6-trinitropyridin-1-ium is O=[N+]([O-])c1cc([N+](=O)[O-])[n+](F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-fluoro-2,4,6-trinitropyridin-1-ium?
The InChIKey is QLASNWUTJRECDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2FN4O6/c6-7-4(9(13)14)1-3(8(11)12)2-5(7)10(15)16/h1-2H/q+1.
What are the key properties of 1-fluoro-2,4,6-trinitropyridin-1-ium?
1-fluoro-2,4,6-trinitropyridin-1-ium has a molecular weight of 233.09 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,4,6-trinitropyridin-1-ium is sourced from PubChem (CID 100982146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).