2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium

C10H14Cl2N2O — CID 12722510

IUPAC2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium
SMILESCC(C)c1nc(Cl)c(C(C)C)[n+]([O-])c1Cl
InChIInChI=1S/C10H14Cl2N2O/c1-5(2)7-10(12)14(15)8(6(3)4)9(11)13-7/h5-6H,1-4H3
InChIKeyQTRXRNQJPAQLRM-UHFFFAOYSA-N
MW249.14 g/mol
LogP3.27
Rot. Bonds2

About 2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium

2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium (PubChem CID 12722510) has the molecular formula C10H14Cl2N2O and a molecular weight of 249.14 g/mol. Its IUPAC name is 2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium.

Molecular Properties

Compound Name2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium
PubChem CID12722510
Molecular FormulaC10H14Cl2N2O
Molecular Weight249.14 g/mol
Exact Mass248.05
IUPAC Name2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium
SMILESCC(C)c1nc(Cl)c(C(C)C)[n+]([O-])c1Cl
InChIInChI=1S/C10H14Cl2N2O/c1-5(2)7-10(12)14(15)8(6(3)4)9(11)13-7/h5-6H,1-4H3
InChIKeyQTRXRNQJPAQLRM-UHFFFAOYSA-N
XLogP3.27
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 53.27
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-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium?
The IUPAC name of 2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium (CID 12722510) is 2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium.
What is the SMILES notation for 2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium?
The canonical SMILES for 2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium is CC(C)c1nc(Cl)c(C(C)C)[n+]([O-])c1Cl.
What is the InChIKey of 2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium?
The InChIKey is QTRXRNQJPAQLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N2O/c1-5(2)7-10(12)14(15)8(6(3)4)9(11)13-7/h5-6H,1-4H3.
What are the key properties of 2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium?
2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium has a molecular weight of 249.14 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-1-oxido-3,6-di(propan-2-yl)pyrazin-1-ium is sourced from PubChem (CID 12722510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).