1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide

C13H9Br3ClNO — CID 2847599

IUPAC1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C13H9Br2ClNO.BrH/c14-10-5-11(15)7-17(6-10)8-13(18)9-1-3-12(16)4-2-9;/h1-7H,8H2;1H/q+1;/p-1
InChIKeyQUZNPAIETZBNSL-UHFFFAOYSA-M
MW470.39 g/mol
LogP1.04
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide

1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide (PubChem CID 2847599) has the molecular formula C13H9Br3ClNO and a molecular weight of 470.39 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide
PubChem CID2847599
Molecular FormulaC13H9Br3ClNO
Molecular Weight470.39 g/mol
Exact Mass466.79
IUPAC Name1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide
SMILESO=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C13H9Br2ClNO.BrH/c14-10-5-11(15)7-17(6-10)8-13(18)9-1-3-12(16)4-2-9;/h1-7H,8H2;1H/q+1;/p-1
InChIKeyQUZNPAIETZBNSL-UHFFFAOYSA-M
XLogP1.04
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 51.04
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

4-(4'-Chlorobenzoyl)pyridine
CID 98503
2-(4-Chlorobenzoyl)pyridine
CID 80594
3,5-Dimethyl-1-(2-oxo-2-phenylethyl)pyridinium bromide
CID 2840993
1-[2-(4-Chloro-phenyl)-2-oxo-ethyl]-3-methyl-pyridinium
CID 24746912
(E)-1-(3-bromophenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 17408359
(E)-1-(3-bromophenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 19550936
(E)-1-(3-chlorophenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 40700815
1-(4-Chlorophenyl)-2-(pyridin-2-yl)ethan-1-one
CID 615549
1-[2-(4-Bromophenyl)-2-oxoethyl]-3-methylpyridinium bromide
CID 2841039
1-[2-(4-Bromophenyl)-2-oxoethyl]-2,3-dimethylpyridinium bromide
CID 2841483
2-(3,5-Dibromopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 2847026
1-[2-(4-Chlorophenyl)-2-oxoethyl]-3-cyanopyridinium bromide
CID 2848086

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide (CID 2847599) is 1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide is O=C(C[n+]1cc(Br)cc(Br)c1)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is QUZNPAIETZBNSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9Br2ClNO.BrH/c14-10-5-11(15)7-17(6-10)8-13(18)9-1-3-12(16)4-2-9;/h1-7H,8H2;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide?
1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 470.39 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3,5-dibromopyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 2847599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).