2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide

C14H13Br2NO — CID 21177477

IUPAC2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2ccccc2Br)cc1.[Br-]
InChIInChI=1S/C14H13BrNO.BrH/c1-11-5-7-12(8-6-11)13(17)10-16-9-3-2-4-14(16)15;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyVYXGCDIIIUFDMQ-UHFFFAOYSA-M
MW371.07 g/mol
LogP-0.07
Rot. Bonds3

About 2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide

2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide (PubChem CID 21177477) has the molecular formula C14H13Br2NO and a molecular weight of 371.07 g/mol. Its IUPAC name is 2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
PubChem CID21177477
Molecular FormulaC14H13Br2NO
Molecular Weight371.07 g/mol
Exact Mass368.94
IUPAC Name2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2ccccc2Br)cc1.[Br-]
InChIInChI=1S/C14H13BrNO.BrH/c1-11-5-7-12(8-6-11)13(17)10-16-9-3-2-4-14(16)15;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyVYXGCDIIIUFDMQ-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 15210658
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide
CID 163329449
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
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-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
1-(4-methylphenyl)-2-(1H-pyrrolo[2,3-b]pyridin-7-ium-7-yl)ethanone bromide
CID 118856709
1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide
CID 54612213
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
The IUPAC name of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide (CID 21177477) is 2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide.
What is the SMILES notation for 2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
The canonical SMILES for 2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide is Cc1ccc(C(=O)C[n+]2ccccc2Br)cc1.[Br-].
What is the InChIKey of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
The InChIKey is VYXGCDIIIUFDMQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13BrNO.BrH/c1-11-5-7-12(8-6-11)13(17)10-16-9-3-2-4-14(16)15;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide?
2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)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 2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide is sourced from PubChem (CID 21177477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).