3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid

C15H13N2O4+ — CID 139737601

IUPAC3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid
SMILESO=C(O)CC(=O)c1cncc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C15H12N2O4/c18-13(8-15(20)21)12-9-16-6-7-17(12)10-14(19)11-4-2-1-3-5-11/h1-7,9H,8,10H2/p+1
InChIKeyKXQILCHIONNBCM-UHFFFAOYSA-O
MW285.28 g/mol
LogP0.91
Rot. Bonds6

About 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid

3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid (PubChem CID 139737601) has the molecular formula C15H13N2O4+ and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid
PubChem CID139737601
Molecular FormulaC15H13N2O4+
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid
SMILESO=C(O)CC(=O)c1cncc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C15H12N2O4/c18-13(8-15(20)21)12-9-16-6-7-17(12)10-14(19)11-4-2-1-3-5-11/h1-7,9H,8,10H2/p+1
InChIKeyKXQILCHIONNBCM-UHFFFAOYSA-O
XLogP0.91
TPSA88.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 139737742
3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738135
2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735740
tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139736792
2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139737489
(4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737159
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
1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone
CID 139735922
2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736296
2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736490
(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737364

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid?
The IUPAC name of 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid (CID 139737601) is 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid.
What is the SMILES notation for 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid?
The canonical SMILES for 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid is O=C(O)CC(=O)c1cncc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid?
The InChIKey is KXQILCHIONNBCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N2O4/c18-13(8-15(20)21)12-9-16-6-7-17(12)10-14(19)11-4-2-1-3-5-11/h1-7,9H,8,10H2/p+1.
What are the key properties of 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid?
3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid has a molecular weight of 285.28 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid is sourced from PubChem (CID 139737601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).