2-ethenyl-1-oxidopyrazin-1-ium

C6H6N2O — CID 67885214

IUPAC2-ethenyl-1-oxidopyrazin-1-ium
SMILESC=Cc1cncc[n+]1[O-]
InChIInChI=1S/C6H6N2O/c1-2-6-5-7-3-4-8(6)9/h2-5H,1H2
InChIKeyZTNGFFKEEVOCMR-UHFFFAOYSA-N
MW122.13 g/mol
LogP0.36
Rot. Bonds1

About 2-ethenyl-1-oxidopyrazin-1-ium

2-ethenyl-1-oxidopyrazin-1-ium (PubChem CID 67885214) has the molecular formula C6H6N2O and a molecular weight of 122.13 g/mol. Its IUPAC name is 2-ethenyl-1-oxidopyrazin-1-ium.

Molecular Properties

Compound Name2-ethenyl-1-oxidopyrazin-1-ium
PubChem CID67885214
Molecular FormulaC6H6N2O
Molecular Weight122.13 g/mol
Exact Mass122.05
IUPAC Name2-ethenyl-1-oxidopyrazin-1-ium
SMILESC=Cc1cncc[n+]1[O-]
InChIInChI=1S/C6H6N2O/c1-2-6-5-7-3-4-8(6)9/h2-5H,1H2
InChIKeyZTNGFFKEEVOCMR-UHFFFAOYSA-N
XLogP0.36
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.36
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 2-ethenyl-1-oxidopyrazin-1-ium?
The IUPAC name of 2-ethenyl-1-oxidopyrazin-1-ium (CID 67885214) is 2-ethenyl-1-oxidopyrazin-1-ium.
What is the SMILES notation for 2-ethenyl-1-oxidopyrazin-1-ium?
The canonical SMILES for 2-ethenyl-1-oxidopyrazin-1-ium is C=Cc1cncc[n+]1[O-].
What is the InChIKey of 2-ethenyl-1-oxidopyrazin-1-ium?
The InChIKey is ZTNGFFKEEVOCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O/c1-2-6-5-7-3-4-8(6)9/h2-5H,1H2.
What are the key properties of 2-ethenyl-1-oxidopyrazin-1-ium?
2-ethenyl-1-oxidopyrazin-1-ium has a molecular weight of 122.13 g/mol, XLogP of 0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-oxidopyrazin-1-ium is sourced from PubChem (CID 67885214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).