3-fluoro-1-oxido-2,3-dihydropyridin-1-ium

C5H6FNO — CID 173264321

IUPAC3-fluoro-1-oxido-2,3-dihydropyridin-1-ium
SMILES[O-][N+]1=CC=CC(F)C1
InChIInChI=1S/C5H6FNO/c6-5-2-1-3-7(8)4-5/h1-3,5H,4H2
InChIKeyYLLCVWZMPNFPRL-UHFFFAOYSA-N
MW115.11 g/mol
LogP0.48
Rot. Bonds

About 3-fluoro-1-oxido-2,3-dihydropyridin-1-ium

3-fluoro-1-oxido-2,3-dihydropyridin-1-ium (PubChem CID 173264321) has the molecular formula C5H6FNO and a molecular weight of 115.11 g/mol. Its IUPAC name is 3-fluoro-1-oxido-2,3-dihydropyridin-1-ium.

Molecular Properties

Compound Name3-fluoro-1-oxido-2,3-dihydropyridin-1-ium
PubChem CID173264321
Molecular FormulaC5H6FNO
Molecular Weight115.11 g/mol
Exact Mass115.04
IUPAC Name3-fluoro-1-oxido-2,3-dihydropyridin-1-ium
SMILES[O-][N+]1=CC=CC(F)C1
InChIInChI=1S/C5H6FNO/c6-5-2-1-3-7(8)4-5/h1-3,5H,4H2
InChIKeyYLLCVWZMPNFPRL-UHFFFAOYSA-N
XLogP0.48
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.11
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-oxido-2,3-dihydropyridin-1-ium?
The IUPAC name of 3-fluoro-1-oxido-2,3-dihydropyridin-1-ium (CID 173264321) is 3-fluoro-1-oxido-2,3-dihydropyridin-1-ium.
What is the SMILES notation for 3-fluoro-1-oxido-2,3-dihydropyridin-1-ium?
The canonical SMILES for 3-fluoro-1-oxido-2,3-dihydropyridin-1-ium is [O-][N+]1=CC=CC(F)C1.
What is the InChIKey of 3-fluoro-1-oxido-2,3-dihydropyridin-1-ium?
The InChIKey is YLLCVWZMPNFPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FNO/c6-5-2-1-3-7(8)4-5/h1-3,5H,4H2.
What are the key properties of 3-fluoro-1-oxido-2,3-dihydropyridin-1-ium?
3-fluoro-1-oxido-2,3-dihydropyridin-1-ium has a molecular weight of 115.11 g/mol, XLogP of 0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-oxido-2,3-dihydropyridin-1-ium is sourced from PubChem (CID 173264321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).