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

C14H14Br2NO+ — CID 126959290

IUPAC1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.Cc1cccc[n+]1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrNO.BrH/c1-11-4-2-3-9-16(11)10-14(17)12-5-7-13(15)8-6-12;/h2-9H,10H2,1H3;1H/q+1;
InChIKeyGONNEYYHAXRGGT-UHFFFAOYSA-N
MW372.08 g/mol
LogP3.51
Rot. Bonds3

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

1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide (PubChem CID 126959290) has the molecular formula C14H14Br2NO+ and a molecular weight of 372.08 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
PubChem CID126959290
Molecular FormulaC14H14Br2NO+
Molecular Weight372.08 g/mol
Exact Mass369.94
IUPAC Name1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
SMILESBr.Cc1cccc[n+]1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrNO.BrH/c1-11-4-2-3-9-16(11)10-14(17)12-5-7-13(15)8-6-12;/h2-9H,10H2,1H3;1H/q+1;
InChIKeyGONNEYYHAXRGGT-UHFFFAOYSA-N
XLogP3.51
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.08
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21177477
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
CID 17372803
1-(9H-fluoren-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126960798
2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112216
1-(2,4-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 4150720
2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 4203223

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide (CID 126959290) is 1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide is Br.Cc1cccc[n+]1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide?
The InChIKey is GONNEYYHAXRGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrNO.BrH/c1-11-4-2-3-9-16(11)10-14(17)12-5-7-13(15)8-6-12;/h2-9H,10H2,1H3;1H/q+1;.
What are the key properties of 1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide?
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide has a molecular weight of 372.08 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide is sourced from PubChem (CID 126959290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).