2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine

C9H12FN3O — CID 70481610

IUPAC2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine
SMILES[O-][n+]1cccc(F)c1C1CNCCN1
InChIInChI=1S/C9H12FN3O/c10-7-2-1-5-13(14)9(7)8-6-11-3-4-12-8/h1-2,5,8,11-12H,3-4,6H2
InChIKeyZXSOOKPUOLKHSN-UHFFFAOYSA-N
MW197.21 g/mol
LogP-0.31
Rot. Bonds1

About 2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine

2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine (PubChem CID 70481610) has the molecular formula C9H12FN3O and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine.

Molecular Properties

Compound Name2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine
PubChem CID70481610
Molecular FormulaC9H12FN3O
Molecular Weight197.21 g/mol
Exact Mass197.10
IUPAC Name2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine
SMILES[O-][n+]1cccc(F)c1C1CNCCN1
InChIInChI=1S/C9H12FN3O/c10-7-2-1-5-13(14)9(7)8-6-11-3-4-12-8/h1-2,5,8,11-12H,3-4,6H2
InChIKeyZXSOOKPUOLKHSN-UHFFFAOYSA-N
XLogP-0.31
TPSA51.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine?
The IUPAC name of 2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine (CID 70481610) is 2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine.
What is the SMILES notation for 2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine?
The canonical SMILES for 2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine is [O-][n+]1cccc(F)c1C1CNCCN1.
What is the InChIKey of 2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine?
The InChIKey is ZXSOOKPUOLKHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O/c10-7-2-1-5-13(14)9(7)8-6-11-3-4-12-8/h1-2,5,8,11-12H,3-4,6H2.
What are the key properties of 2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine?
2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine has a molecular weight of 197.21 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-1-oxidopyridin-1-ium-2-yl)piperazine is sourced from PubChem (CID 70481610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).