2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone

C18H15N2O2+ — CID 139735550

IUPAC2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccnc(-c2ccc(O)cc2)c1)c1ccccc1
InChIInChI=1S/C18H14N2O2/c21-16-8-6-14(7-9-16)17-12-20(11-10-19-17)13-18(22)15-4-2-1-3-5-15/h1-12H,13H2/p+1
InChIKeyXEPRQNPEZGGOIA-UHFFFAOYSA-O
MW291.33 g/mol
LogP2.62
Rot. Bonds4

About 2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone

2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139735550) has the molecular formula C18H15N2O2+ and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
PubChem CID139735550
Molecular FormulaC18H15N2O2+
Molecular Weight291.33 g/mol
Exact Mass291.11
IUPAC Name2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccnc(-c2ccc(O)cc2)c1)c1ccccc1
InChIInChI=1S/C18H14N2O2/c21-16-8-6-14(7-9-16)17-12-20(11-10-19-17)13-18(22)15-4-2-1-3-5-15/h1-12H,13H2/p+1
InChIKeyXEPRQNPEZGGOIA-UHFFFAOYSA-O
XLogP2.62
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738224
2-(3-methylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 15147308
1-phenyl-2-pyrazin-1-ium-1-ylethanone;hydrobromide
CID 126958750
2-[3-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736720
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
2-(3-octoxypyrazin-1-ium-1-yl)-1-phenylethanone
CID 139737790
1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one
CID 139735345
2-[3-(hydroxymethyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738098
2-(3-anthracen-9-yloxypyrazin-1-ium-1-yl)-1-phenylethanone
CID 139735646
2-[4-(4-methylphenyl)pyrimidin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone;hydrobromide
CID 126958246
1-(4-chlorophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone
CID 4140586
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone (CID 139735550) is 2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone is O=C(C[n+]1ccnc(-c2ccc(O)cc2)c1)c1ccccc1.
What is the InChIKey of 2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is XEPRQNPEZGGOIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14N2O2/c21-16-8-6-14(7-9-16)17-12-20(11-10-19-17)13-18(22)15-4-2-1-3-5-15/h1-12H,13H2/p+1.
What are the key properties of 2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 291.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxyphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139735550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).