3-chloro-1-methylpyrazin-1-ium

C5H6ClN2+ — CID 4595271

IUPAC3-chloro-1-methylpyrazin-1-ium
SMILESC[n+]1ccnc(Cl)c1
InChIInChI=1S/C5H6ClN2/c1-8-3-2-7-5(6)4-8/h2-4H,1H3/q+1
InChIKeyCNKAQRKQLVLFRP-UHFFFAOYSA-N
MW129.57 g/mol
LogP0.56
Rot. Bonds

About 3-chloro-1-methylpyrazin-1-ium

3-chloro-1-methylpyrazin-1-ium (PubChem CID 4595271) has the molecular formula C5H6ClN2+ and a molecular weight of 129.57 g/mol. Its IUPAC name is 3-chloro-1-methylpyrazin-1-ium.

Molecular Properties

Compound Name3-chloro-1-methylpyrazin-1-ium
PubChem CID4595271
Molecular FormulaC5H6ClN2+
Molecular Weight129.57 g/mol
Exact Mass129.02
IUPAC Name3-chloro-1-methylpyrazin-1-ium
SMILESC[n+]1ccnc(Cl)c1
InChIInChI=1S/C5H6ClN2/c1-8-3-2-7-5(6)4-8/h2-4H,1H3/q+1
InChIKeyCNKAQRKQLVLFRP-UHFFFAOYSA-N
XLogP0.56
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.57
LogP ≤ 50.56
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-chloro-1-methylpyrazin-1-ium?
The IUPAC name of 3-chloro-1-methylpyrazin-1-ium (CID 4595271) is 3-chloro-1-methylpyrazin-1-ium.
What is the SMILES notation for 3-chloro-1-methylpyrazin-1-ium?
The canonical SMILES for 3-chloro-1-methylpyrazin-1-ium is C[n+]1ccnc(Cl)c1.
What is the InChIKey of 3-chloro-1-methylpyrazin-1-ium?
The InChIKey is CNKAQRKQLVLFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN2/c1-8-3-2-7-5(6)4-8/h2-4H,1H3/q+1.
What are the key properties of 3-chloro-1-methylpyrazin-1-ium?
3-chloro-1-methylpyrazin-1-ium has a molecular weight of 129.57 g/mol, XLogP of 0.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methylpyrazin-1-ium is sourced from PubChem (CID 4595271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).