3-fluoro-1-methylpyrazin-1-ium

C5H6FN2+ — CID 19788558

IUPAC3-fluoro-1-methylpyrazin-1-ium
SMILESC[n+]1ccnc(F)c1
InChIInChI=1S/C5H6FN2/c1-8-3-2-7-5(6)4-8/h2-4H,1H3/q+1
InChIKeyOXVZQNDZQLWHHJ-UHFFFAOYSA-N
MW113.11 g/mol
LogP0.05
Rot. Bonds

About 3-fluoro-1-methylpyrazin-1-ium

3-fluoro-1-methylpyrazin-1-ium (PubChem CID 19788558) has the molecular formula C5H6FN2+ and a molecular weight of 113.11 g/mol. Its IUPAC name is 3-fluoro-1-methylpyrazin-1-ium.

Molecular Properties

Compound Name3-fluoro-1-methylpyrazin-1-ium
PubChem CID19788558
Molecular FormulaC5H6FN2+
Molecular Weight113.11 g/mol
Exact Mass113.05
IUPAC Name3-fluoro-1-methylpyrazin-1-ium
SMILESC[n+]1ccnc(F)c1
InChIInChI=1S/C5H6FN2/c1-8-3-2-7-5(6)4-8/h2-4H,1H3/q+1
InChIKeyOXVZQNDZQLWHHJ-UHFFFAOYSA-N
XLogP0.05
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.11
LogP ≤ 50.05
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-methylpyrazin-1-ium?
The IUPAC name of 3-fluoro-1-methylpyrazin-1-ium (CID 19788558) is 3-fluoro-1-methylpyrazin-1-ium.
What is the SMILES notation for 3-fluoro-1-methylpyrazin-1-ium?
The canonical SMILES for 3-fluoro-1-methylpyrazin-1-ium is C[n+]1ccnc(F)c1.
What is the InChIKey of 3-fluoro-1-methylpyrazin-1-ium?
The InChIKey is OXVZQNDZQLWHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FN2/c1-8-3-2-7-5(6)4-8/h2-4H,1H3/q+1.
What are the key properties of 3-fluoro-1-methylpyrazin-1-ium?
3-fluoro-1-methylpyrazin-1-ium has a molecular weight of 113.11 g/mol, XLogP of 0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methylpyrazin-1-ium is sourced from PubChem (CID 19788558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).