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

C18H14ClN2O+ — CID 139736296

IUPAC2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccncc1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H14ClN2O/c19-16-8-4-7-15(11-16)17-12-20-9-10-21(17)13-18(22)14-5-2-1-3-6-14/h1-12H,13H2/q+1
InChIKeyWZOJDWJAPSNPKA-UHFFFAOYSA-N
MW309.78 g/mol
LogP3.57
Rot. Bonds4

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

2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone (PubChem CID 139736296) has the molecular formula C18H14ClN2O+ and a molecular weight of 309.78 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
PubChem CID139736296
Molecular FormulaC18H14ClN2O+
Molecular Weight309.78 g/mol
Exact Mass309.08
IUPAC Name2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccncc1-c1cccc(Cl)c1)c1ccccc1
InChIInChI=1S/C18H14ClN2O/c19-16-8-4-7-15(11-16)17-12-20-9-10-21(17)13-18(22)14-5-2-1-3-6-14/h1-12H,13H2/q+1
InChIKeyWZOJDWJAPSNPKA-UHFFFAOYSA-N
XLogP3.57
TPSA33.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736657
2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736490
1-phenyl-2-[2-(4-propan-2-ylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139736371
2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 139737742
2-[2-(2-fluorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737264
3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid
CID 139737601
2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735740
1-phenyl-2-[2-(2-sulfanylphenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737061
2-[2-(4-cyclohexylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139737233
1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone
CID 139735922
1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126957830
2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139737489

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone (CID 139736296) is 2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone is O=C(C[n+]1ccncc1-c1cccc(Cl)c1)c1ccccc1.
What is the InChIKey of 2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
The InChIKey is WZOJDWJAPSNPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN2O/c19-16-8-4-7-15(11-16)17-12-20-9-10-21(17)13-18(22)14-5-2-1-3-6-14/h1-12H,13H2/q+1.
What are the key properties of 2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone?
2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone has a molecular weight of 309.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 139736296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).