1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride

C13H10BrCl2NO — CID 88818973

IUPAC1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
SMILESO=C(C[n+]1ccc(Cl)cc1)c1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C13H10BrClNO.ClH/c14-11-3-1-10(2-4-11)13(17)9-16-7-5-12(15)6-8-16;/h1-8H,9H2;1H/q+1;/p-1
InChIKeyVHTVZQKYXDRJEK-UHFFFAOYSA-M
MW347.04 g/mol
LogP0.28
Rot. Bonds3

About 1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride

1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride (PubChem CID 88818973) has the molecular formula C13H10BrCl2NO and a molecular weight of 347.04 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
PubChem CID88818973
Molecular FormulaC13H10BrCl2NO
Molecular Weight347.04 g/mol
Exact Mass344.93
IUPAC Name1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
SMILESO=C(C[n+]1ccc(Cl)cc1)c1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C13H10BrClNO.ClH/c14-11-3-1-10(2-4-11)13(17)9-16-7-5-12(15)6-8-16;/h1-8H,9H2;1H/q+1;/p-1
InChIKeyVHTVZQKYXDRJEK-UHFFFAOYSA-M
XLogP0.28
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.04
LogP ≤ 50.28
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-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide
CID 100818903
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959386
1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
CID 137228567
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 2313031
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919
2-[4-(3-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 45046108

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride?
The IUPAC name of 1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride (CID 88818973) is 1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride is O=C(C[n+]1ccc(Cl)cc1)c1ccc(Br)cc1.[Cl-].
What is the InChIKey of 1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride?
The InChIKey is VHTVZQKYXDRJEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10BrClNO.ClH/c14-11-3-1-10(2-4-11)13(17)9-16-7-5-12(15)6-8-16;/h1-8H,9H2;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride?
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride has a molecular weight of 347.04 g/mol, XLogP of 0.28, 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-(4-chloropyridin-1-ium-1-yl)ethanone chloride is sourced from PubChem (CID 88818973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).