1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone

C14H15N2O2+ — CID 139735864

IUPAC1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone
SMILESCCOc1ccc(C(=O)C[n+]2ccncc2)cc1
InChIInChI=1S/C14H15N2O2/c1-2-18-13-5-3-12(4-6-13)14(17)11-16-9-7-15-8-10-16/h3-10H,2,11H2,1H3/q+1
InChIKeyMIILKBVAZFXVGM-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.65
Rot. Bonds5

About 1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone

1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone (PubChem CID 139735864) has the molecular formula C14H15N2O2+ and a molecular weight of 243.29 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone
PubChem CID139735864
Molecular FormulaC14H15N2O2+
Molecular Weight243.29 g/mol
Exact Mass243.11
IUPAC Name1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone
SMILESCCOc1ccc(C(=O)C[n+]2ccncc2)cc1
InChIInChI=1S/C14H15N2O2/c1-2-18-13-5-3-12(4-6-13)14(17)11-16-9-7-15-8-10-16/h3-10H,2,11H2,1H3/q+1
InChIKeyMIILKBVAZFXVGM-UHFFFAOYSA-N
XLogP1.65
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone
CID 139737068
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
2-(3-benzoylpyridin-1-ium-1-yl)-1-(4-ethoxyphenyl)ethanone bromide
CID 163329761
N'-(4-ethoxybenzoyl)pyridine-4-carbohydrazide
CID 959949
1-(4-ethoxyphenyl)-3-(4-ethylphenyl)propane-1,3-dione
CID 18428768
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735729
4-ethoxy-N-pyridin-4-ylbenzamide
CID 803153
N-[2-[(4-ethoxybenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108540562
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
2-bromo-1-[4-(4-ethoxyphenoxy)phenyl]ethanone
CID 141476338

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone?
The IUPAC name of 1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone (CID 139735864) is 1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone is CCOc1ccc(C(=O)C[n+]2ccncc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone?
The InChIKey is MIILKBVAZFXVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2O2/c1-2-18-13-5-3-12(4-6-13)14(17)11-16-9-7-15-8-10-16/h3-10H,2,11H2,1H3/q+1.
What are the key properties of 1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone?
1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone has a molecular weight of 243.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone is sourced from PubChem (CID 139735864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).