1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide

C13H11BrINO — CID 20506526

IUPAC1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1ccccc1)c1ccc(I)cc1.[Br-]
InChIInChI=1S/C13H11INO.BrH/c14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyOUVFHJGIFPTHHK-UHFFFAOYSA-M
MW404.05 g/mol
LogP-0.53
Rot. Bonds3

About 1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide

1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide (PubChem CID 20506526) has the molecular formula C13H11BrINO and a molecular weight of 404.05 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide
PubChem CID20506526
Molecular FormulaC13H11BrINO
Molecular Weight404.05 g/mol
Exact Mass402.91
IUPAC Name1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide
SMILESO=C(C[n+]1ccccc1)c1ccc(I)cc1.[Br-]
InChIInChI=1S/C13H11INO.BrH/c14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyOUVFHJGIFPTHHK-UHFFFAOYSA-M
XLogP-0.53
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.05
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide
CID 71675343
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
CID 22715291
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
N-[4-(2-pyridin-1-ium-1-ylacetyl)phenyl]acetamide iodide
CID 17384153
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
hydride;tetrakis(2-pyridin-1-ium-1-yl-1-pyridin-3-ylethanone);tribromide
CID 174415917
1,3-bis(4-iodophenyl)propane-1,3-dione
CID 15256965
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
1-phenyl-2-pyrimidin-1-ium-1-ylethanone bromide
CID 57423172

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The IUPAC name of 1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide (CID 20506526) is 1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide.
What is the SMILES notation for 1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The canonical SMILES for 1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide is O=C(C[n+]1ccccc1)c1ccc(I)cc1.[Br-].
What is the InChIKey of 1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
The InChIKey is OUVFHJGIFPTHHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11INO.BrH/c14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15;/h1-9H,10H2;1H/q+1;/p-1.
What are the key properties of 1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide?
1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide has a molecular weight of 404.05 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-pyridin-1-ium-1-ylethanone bromide is sourced from PubChem (CID 20506526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).