3-ethyl-1-oxidopyrazin-1-ium

C6H8N2O — CID 59059027

IUPAC3-ethyl-1-oxidopyrazin-1-ium
SMILESCCc1c[n+]([O-])ccn1
InChIInChI=1S/C6H8N2O/c1-2-6-5-8(9)4-3-7-6/h3-5H,2H2,1H3
InChIKeyFALSYTJTGNZVRI-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.28
Rot. Bonds1

About 3-ethyl-1-oxidopyrazin-1-ium

3-ethyl-1-oxidopyrazin-1-ium (PubChem CID 59059027) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-ethyl-1-oxidopyrazin-1-ium.

Molecular Properties

Compound Name3-ethyl-1-oxidopyrazin-1-ium
PubChem CID59059027
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name3-ethyl-1-oxidopyrazin-1-ium
SMILESCCc1c[n+]([O-])ccn1
InChIInChI=1S/C6H8N2O/c1-2-6-5-8(9)4-3-7-6/h3-5H,2H2,1H3
InChIKeyFALSYTJTGNZVRI-UHFFFAOYSA-N
XLogP0.28
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethyl-1-oxidopyrazin-1-ium?
The IUPAC name of 3-ethyl-1-oxidopyrazin-1-ium (CID 59059027) is 3-ethyl-1-oxidopyrazin-1-ium.
What is the SMILES notation for 3-ethyl-1-oxidopyrazin-1-ium?
The canonical SMILES for 3-ethyl-1-oxidopyrazin-1-ium is CCc1c[n+]([O-])ccn1.
What is the InChIKey of 3-ethyl-1-oxidopyrazin-1-ium?
The InChIKey is FALSYTJTGNZVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-2-6-5-8(9)4-3-7-6/h3-5H,2H2,1H3.
What are the key properties of 3-ethyl-1-oxidopyrazin-1-ium?
3-ethyl-1-oxidopyrazin-1-ium has a molecular weight of 124.14 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-oxidopyrazin-1-ium is sourced from PubChem (CID 59059027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).