2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium

C8H10Cl2N2O — CID 12565989

IUPAC2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium
SMILESCCc1nc(Cl)c(CC)[n+]([O-])c1Cl
InChIInChI=1S/C8H10Cl2N2O/c1-3-5-8(10)12(13)6(4-2)7(9)11-5/h3-4H2,1-2H3
InChIKeyVGOMGTLXAHJNQA-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.15
Rot. Bonds2

About 2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium

2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium (PubChem CID 12565989) has the molecular formula C8H10Cl2N2O and a molecular weight of 221.09 g/mol. Its IUPAC name is 2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium.

Molecular Properties

Compound Name2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium
PubChem CID12565989
Molecular FormulaC8H10Cl2N2O
Molecular Weight221.09 g/mol
Exact Mass220.02
IUPAC Name2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium
SMILESCCc1nc(Cl)c(CC)[n+]([O-])c1Cl
InChIInChI=1S/C8H10Cl2N2O/c1-3-5-8(10)12(13)6(4-2)7(9)11-5/h3-4H2,1-2H3
InChIKeyVGOMGTLXAHJNQA-UHFFFAOYSA-N
XLogP2.15
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.15
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 2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium?
The IUPAC name of 2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium (CID 12565989) is 2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium.
What is the SMILES notation for 2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium?
The canonical SMILES for 2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium is CCc1nc(Cl)c(CC)[n+]([O-])c1Cl.
What is the InChIKey of 2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium?
The InChIKey is VGOMGTLXAHJNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2O/c1-3-5-8(10)12(13)6(4-2)7(9)11-5/h3-4H2,1-2H3.
What are the key properties of 2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium?
2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium has a molecular weight of 221.09 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-diethyl-1-oxidopyrazin-1-ium is sourced from PubChem (CID 12565989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).