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

C15H14Br2NO2+ — CID 126958713

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
SMILESBr.CC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrNO2.BrH/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;1H/q+1;
InChIKeyZECMNQDGOQFMJF-UHFFFAOYSA-N
MW400.09 g/mol
LogP3.40
Rot. Bonds4

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

2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide (PubChem CID 126958713) has the molecular formula C15H14Br2NO2+ and a molecular weight of 400.09 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
PubChem CID126958713
Molecular FormulaC15H14Br2NO2+
Molecular Weight400.09 g/mol
Exact Mass397.94
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
SMILESBr.CC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H13BrNO2.BrH/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;1H/q+1;
InChIKeyZECMNQDGOQFMJF-UHFFFAOYSA-N
XLogP3.40
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.09
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
CID 126958715
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
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
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206
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-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959386
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433
benzene;1-(4-bromophenyl)ethanone
CID 174710467

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide (CID 126958713) is 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide is Br.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;hydrobromide?
The InChIKey is ZECMNQDGOQFMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrNO2.BrH/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;1H/q+1;.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide?
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide has a molecular weight of 400.09 g/mol, XLogP of 3.40, 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;hydrobromide is sourced from PubChem (CID 126958713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).