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

C13H10Br2ClNO — CID 15210658

IUPAC2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
SMILESO=C(C[n+]1ccccc1Br)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C13H10BrClNO.BrH/c14-13-3-1-2-8-16(13)9-12(17)10-4-6-11(15)7-5-10;/h1-8H,9H2;1H/q+1;/p-1
InChIKeyTXHYLBIWOLVXOT-UHFFFAOYSA-M
MW391.49 g/mol
LogP0.28
Rot. Bonds3

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

2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide (PubChem CID 15210658) has the molecular formula C13H10Br2ClNO and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
PubChem CID15210658
Molecular FormulaC13H10Br2ClNO
Molecular Weight391.49 g/mol
Exact Mass388.88
IUPAC Name2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
SMILESO=C(C[n+]1ccccc1Br)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C13H10BrClNO.BrH/c14-13-3-1-2-8-16(13)9-12(17)10-4-6-11(15)7-5-10;/h1-8H,9H2;1H/q+1;/p-1
InChIKeyTXHYLBIWOLVXOT-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 ≤ 500391.49
LogP ≤ 50.28
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-methylphenyl)ethanone bromide
CID 21177477
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
1-(3-bromophenyl)-2-(2-bromopyridin-1-ium-1-yl)ethanone bromide
CID 163329449
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 177256626
1,10-bis(2-bromopyridin-1-ium-1-yl)decane-2,9-dione bromide
CID 54612213
2-(2-chloropyridin-1-ium-1-yl)-1-[4-[4-[2-(2-chloropyridin-1-ium-1-yl)acetyl]phenoxy]phenyl]ethanone
CID 4554764
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
1-(4-chlorophenyl)-2-pyridazin-1-ium-1-ylethanone chloride
CID 86734540
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]pyridin-1-ium-1-yl]-1-phenylethanone bromide
CID 16958310
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide?
The IUPAC name of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide (CID 15210658) is 2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide.
What is the SMILES notation for 2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide?
The canonical SMILES for 2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide is O=C(C[n+]1ccccc1Br)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide?
The InChIKey is TXHYLBIWOLVXOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10BrClNO.BrH/c14-13-3-1-2-8-16(13)9-12(17)10-4-6-11(15)7-5-10;/h1-8H,9H2;1H/q+1;/p-1.
What are the key properties of 2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide?
2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide has a molecular weight of 391.49 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 2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide is sourced from PubChem (CID 15210658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).