1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide

C14H13Br2NO — CID 14913611

IUPAC1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1cc[n+](CC(=O)c2ccc(Br)cc2)cc1.[Br-]
InChIInChI=1S/C14H13BrNO.BrH/c1-11-6-8-16(9-7-11)10-14(17)12-2-4-13(15)5-3-12;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyUXCMNBBBRJFDKB-UHFFFAOYSA-M
MW371.07 g/mol
LogP-0.07
Rot. Bonds3

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

1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide (PubChem CID 14913611) has the molecular formula C14H13Br2NO and a molecular weight of 371.07 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
PubChem CID14913611
Molecular FormulaC14H13Br2NO
Molecular Weight371.07 g/mol
Exact Mass368.94
IUPAC Name1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
SMILESCc1cc[n+](CC(=O)c2ccc(Br)cc2)cc1.[Br-]
InChIInChI=1S/C14H13BrNO.BrH/c1-11-6-8-16(9-7-11)10-14(17)12-2-4-13(15)5-3-12;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyUXCMNBBBRJFDKB-UHFFFAOYSA-M
XLogP-0.07
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.07
LogP ≤ 5-0.07
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-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide
CID 100818903
1-(4-bromophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone;hydrobromide
CID 126959386
2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112218
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919
1-(4-bromophenyl)-2-[4-(4-methoxyphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 44721918
1-(4-bromophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone bromide
CID 45046136
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
CID 126958713
2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21177477
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
2-[4-(4-bromophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4159830
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide (CID 14913611) is 1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide is Cc1cc[n+](CC(=O)c2ccc(Br)cc2)cc1.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide?
The InChIKey is UXCMNBBBRJFDKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13BrNO.BrH/c1-11-6-8-16(9-7-11)10-14(17)12-2-4-13(15)5-3-12;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide?
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide has a molecular weight of 371.07 g/mol, XLogP of -0.07, 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-methylpyridin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 14913611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).