1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide

C15H12BrNO5 — CID 22462631

IUPAC1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide
SMILESO=C(C[n+]1c(C(=O)O)cccc1C(=O)O)c1ccccc1.[Br-]
InChIInChI=1S/C15H11NO5.BrH/c17-13(10-5-2-1-3-6-10)9-16-11(14(18)19)7-4-8-12(16)15(20)21;/h1-8H,9H2,(H-,18,19,20,21);1H
InChIKeyRCSFBOSVMVKKIL-UHFFFAOYSA-N
MW366.17 g/mol
LogP-1.74
Rot. Bonds5

About 1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide

1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide (PubChem CID 22462631) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is 1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide.

Molecular Properties

Compound Name1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide
PubChem CID22462631
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Name1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide
SMILESO=C(C[n+]1c(C(=O)O)cccc1C(=O)O)c1ccccc1.[Br-]
InChIInChI=1S/C15H11NO5.BrH/c17-13(10-5-2-1-3-6-10)9-16-11(14(18)19)7-4-8-12(16)15(20)21;/h1-8H,9H2,(H-,18,19,20,21);1H
InChIKeyRCSFBOSVMVKKIL-UHFFFAOYSA-N
XLogP-1.74
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 10385378
2-(2-benzylpyridin-1-ium-1-yl)-1-phenylethanone bromide
CID 12747341
1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride
CID 21079115
benzene;2-hydroxy-1-phenylethanone
CID 174663024
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195

Frequently Asked Questions

What is the IUPAC name of 1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide?
The IUPAC name of 1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide (CID 22462631) is 1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide.
What is the SMILES notation for 1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide?
The canonical SMILES for 1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide is O=C(C[n+]1c(C(=O)O)cccc1C(=O)O)c1ccccc1.[Br-].
What is the InChIKey of 1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide?
The InChIKey is RCSFBOSVMVKKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5.BrH/c17-13(10-5-2-1-3-6-10)9-16-11(14(18)19)7-4-8-12(16)15(20)21;/h1-8H,9H2,(H-,18,19,20,21);1H.
What are the key properties of 1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide?
1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide has a molecular weight of 366.17 g/mol, XLogP of -1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenacylpyridin-1-ium-2,6-dicarboxylic acid bromide is sourced from PubChem (CID 22462631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).