2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone

C14H13N2O2+ — CID 139737742

IUPAC2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone
SMILESCC(=O)c1cncc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C14H13N2O2/c1-11(17)13-9-15-7-8-16(13)10-14(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3/q+1
InChIKeyKNKKIRWJMNWNFO-UHFFFAOYSA-N
MW241.27 g/mol
LogP1.45
Rot. Bonds4

About 2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone

2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone (PubChem CID 139737742) has the molecular formula C14H13N2O2+ and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone
PubChem CID139737742
Molecular FormulaC14H13N2O2+
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone
SMILESCC(=O)c1cncc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C14H13N2O2/c1-11(17)13-9-15-7-8-16(13)10-14(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3/q+1
InChIKeyKNKKIRWJMNWNFO-UHFFFAOYSA-N
XLogP1.45
TPSA50.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 51.45
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

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
tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139736792
(4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737159
2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139737489
1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone
CID 139735922
1-phenacylpyrazin-1-ium-2-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139735295
1-phenyl-2-[2-(1,2,2-trifluoroethenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737147
2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736490
2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736296
3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738135
ethyl 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735486

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone?
The IUPAC name of 2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone (CID 139737742) is 2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone is CC(=O)c1cncc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone?
The InChIKey is KNKKIRWJMNWNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N2O2/c1-11(17)13-9-15-7-8-16(13)10-14(18)12-5-3-2-4-6-12/h2-9H,10H2,1H3/q+1.
What are the key properties of 2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone?
2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone has a molecular weight of 241.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone is sourced from PubChem (CID 139737742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).