2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid

C15H13N2O3+ — CID 139735740

IUPAC2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1cncc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C15H12N2O3/c1-11(15(19)20)13-9-16-7-8-17(13)10-14(18)12-5-3-2-4-6-12/h2-9H,1,10H2/p+1
InChIKeyUVCLLZZMAULRAB-UHFFFAOYSA-O
MW269.28 g/mol
LogP1.35
Rot. Bonds5

About 2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid

2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid (PubChem CID 139735740) has the molecular formula C15H13N2O3+ and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid
PubChem CID139735740
Molecular FormulaC15H13N2O3+
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1cncc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C15H12N2O3/c1-11(15(19)20)13-9-16-7-8-17(13)10-14(18)12-5-3-2-4-6-12/h2-9H,1,10H2/p+1
InChIKeyUVCLLZZMAULRAB-UHFFFAOYSA-O
XLogP1.35
TPSA71.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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
CID 139737601
2-(1-benzylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735452
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
3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738135
2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736490

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid (CID 139735740) is 2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid is C=C(C(=O)O)c1cncc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid?
The InChIKey is UVCLLZZMAULRAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N2O3/c1-11(15(19)20)13-9-16-7-8-17(13)10-14(18)12-5-3-2-4-6-12/h2-9H,1,10H2/p+1.
What are the key properties of 2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid?
2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid has a molecular weight of 269.28 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid is sourced from PubChem (CID 139735740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).