1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone

C16H19N2O2+ — CID 139737068

IUPAC1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone
SMILESCC(C)(C)Oc1ccc(C(=O)C[n+]2ccncc2)cc1
InChIInChI=1S/C16H19N2O2/c1-16(2,3)20-14-6-4-13(5-7-14)15(19)12-18-10-8-17-9-11-18/h4-11H,12H2,1-3H3/q+1
InChIKeyNAIQRSXVHFPOBF-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.43
Rot. Bonds4

About 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone

1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone (PubChem CID 139737068) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone
PubChem CID139737068
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone
SMILESCC(C)(C)Oc1ccc(C(=O)C[n+]2ccncc2)cc1
InChIInChI=1S/C16H19N2O2/c1-16(2,3)20-14-6-4-13(5-7-14)15(19)12-18-10-8-17-9-11-18/h4-11H,12H2,1-3H3/q+1
InChIKeyNAIQRSXVHFPOBF-UHFFFAOYSA-N
XLogP2.43
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.43
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-ethoxyphenyl)-2-pyrazin-1-ium-1-ylethanone
CID 139735864
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylsulfanylpropan-1-one
CID 146005409
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one
CID 146005406
ethyl 4-(2-pyrazin-1-ium-1-ylacetyl)benzoate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735729
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-oxopropanoate
CID 22308842
2-[4-[(6-methyl-2-pyridinyl)methoxy]pyridin-1-ium-1-yl]-1-[4-(trifluoromethoxy)phenyl]ethanone bromide
CID 87226865
2-pyrazin-1-ium-1-yl-1-(4-sulfanylphenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736315
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
1-(4-methoxyphenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959385

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone (CID 139737068) is 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone is CC(C)(C)Oc1ccc(C(=O)C[n+]2ccncc2)cc1.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone?
The InChIKey is NAIQRSXVHFPOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O2/c1-16(2,3)20-14-6-4-13(5-7-14)15(19)12-18-10-8-17-9-11-18/h4-11H,12H2,1-3H3/q+1.
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone?
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone has a molecular weight of 271.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-pyrazin-1-ium-1-ylethanone is sourced from PubChem (CID 139737068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).