1-phenacylpyridin-1-ium-2-carboxamide

C14H13N2O2+ — CID 26612065

IUPAC1-phenacylpyridin-1-ium-2-carboxamide
SMILESNC(=O)c1cccc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C14H12N2O2/c15-14(18)12-8-4-5-9-16(12)10-13(17)11-6-2-1-3-7-11/h1-9H,10H2,(H-,15,18)/p+1
InChIKeyFRTKCHMADFVRBE-UHFFFAOYSA-O
MW241.27 g/mol
LogP0.96
Rot. Bonds4

About 1-phenacylpyridin-1-ium-2-carboxamide

1-phenacylpyridin-1-ium-2-carboxamide (PubChem CID 26612065) has the molecular formula C14H13N2O2+ and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-phenacylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name1-phenacylpyridin-1-ium-2-carboxamide
PubChem CID26612065
Molecular FormulaC14H13N2O2+
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name1-phenacylpyridin-1-ium-2-carboxamide
SMILESNC(=O)c1cccc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C14H12N2O2/c15-14(18)12-8-4-5-9-16(12)10-13(17)11-6-2-1-3-7-11/h1-9H,10H2,(H-,15,18)/p+1
InChIKeyFRTKCHMADFVRBE-UHFFFAOYSA-O
XLogP0.96
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.96
H-Bond Donors ≤ 51
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-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
2-[2-(bromomethyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731698
cyclohexyl 1-phenacylpyridin-1-ium-2-carboxylate
CID 139731654
2-(2-methoxypyridin-1-ium-1-yl)-1-phenylethanone
CID 5137291
fluoromethyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731307
1-phenyl-2-(2-propylpyridin-1-ium-1-yl)ethanone
CID 3259639
2-[2-(4-hydroxyphenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731334
2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
CID 12747341
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-phenacylpyrazin-1-ium-2-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139735295

Frequently Asked Questions

What is the IUPAC name of 1-phenacylpyridin-1-ium-2-carboxamide?
The IUPAC name of 1-phenacylpyridin-1-ium-2-carboxamide (CID 26612065) is 1-phenacylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for 1-phenacylpyridin-1-ium-2-carboxamide?
The canonical SMILES for 1-phenacylpyridin-1-ium-2-carboxamide is NC(=O)c1cccc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 1-phenacylpyridin-1-ium-2-carboxamide?
The InChIKey is FRTKCHMADFVRBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N2O2/c15-14(18)12-8-4-5-9-16(12)10-13(17)11-6-2-1-3-7-11/h1-9H,10H2,(H-,15,18)/p+1.
What are the key properties of 1-phenacylpyridin-1-ium-2-carboxamide?
1-phenacylpyridin-1-ium-2-carboxamide has a molecular weight of 241.27 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenacylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 26612065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).