1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone

C8H11N2O+ — CID 3085845

IUPAC1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone
SMILESCC(=O)[n+]1cc(C)nc(C)c1
InChIInChI=1S/C8H11N2O/c1-6-4-10(8(3)11)5-7(2)9-6/h4-5H,1-3H3/q+1
InChIKeySRLOIFIDNDAVFM-UHFFFAOYSA-N
MW151.19 g/mol
LogP0.65
Rot. Bonds

About 1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone

1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone (PubChem CID 3085845) has the molecular formula C8H11N2O+ and a molecular weight of 151.19 g/mol. Its IUPAC name is 1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone
PubChem CID3085845
Molecular FormulaC8H11N2O+
Molecular Weight151.19 g/mol
Exact Mass151.09
IUPAC Name1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone
SMILESCC(=O)[n+]1cc(C)nc(C)c1
InChIInChI=1S/C8H11N2O/c1-6-4-10(8(3)11)5-7(2)9-6/h4-5H,1-3H3/q+1
InChIKeySRLOIFIDNDAVFM-UHFFFAOYSA-N
XLogP0.65
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone (CID 3085845) is 1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone is CC(=O)[n+]1cc(C)nc(C)c1.
What is the InChIKey of 1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone?
The InChIKey is SRLOIFIDNDAVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2O/c1-6-4-10(8(3)11)5-7(2)9-6/h4-5H,1-3H3/q+1.
What are the key properties of 1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone?
1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone has a molecular weight of 151.19 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpyrazin-1-ium-1-yl)ethanone is sourced from PubChem (CID 3085845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).