2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone

C15H13BrNO2+ — CID 3694919

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
SMILESCC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrNO2/c1-11(18)13-3-2-8-17(9-13)10-15(19)12-4-6-14(16)7-5-12/h2-9H,10H2,1H3/q+1
InChIKeyGNUXCGNYOILIKZ-UHFFFAOYSA-N
MW319.18 g/mol
LogP2.82
Rot. Bonds4

About 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone

2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone (PubChem CID 3694919) has the molecular formula C15H13BrNO2+ and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
PubChem CID3694919
Molecular FormulaC15H13BrNO2+
Molecular Weight319.18 g/mol
Exact Mass318.01
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
SMILESCC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrNO2/c1-11(18)13-3-2-8-17(9-13)10-15(19)12-4-6-14(16)7-5-12/h2-9H,10H2,1H3/q+1
InChIKeyGNUXCGNYOILIKZ-UHFFFAOYSA-N
XLogP2.82
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
CID 126958713
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435
1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
CID 56951921
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
benzene;1-(4-bromophenyl)ethanone
CID 174710467
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
2-(3-acetylpyridin-1-ium-1-yl)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 8830395

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone (CID 3694919) is 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone is CC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
The InChIKey is GNUXCGNYOILIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrNO2/c1-11(18)13-3-2-8-17(9-13)10-15(19)12-4-6-14(16)7-5-12/h2-9H,10H2,1H3/q+1.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone?
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone has a molecular weight of 319.18 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 3694919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).