1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide

C13H10Cl2INO — CID 88819755

IUPAC1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
SMILESO=C(C[n+]1ccc(Cl)cc1)c1ccc(Cl)cc1.[I-]
InChIInChI=1S/C13H10Cl2NO.HI/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
InChIKeyBFWYDKMZYLVNHS-UHFFFAOYSA-M
MW394.04 g/mol
LogP0.17
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide

1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide (PubChem CID 88819755) has the molecular formula C13H10Cl2INO and a molecular weight of 394.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
PubChem CID88819755
Molecular FormulaC13H10Cl2INO
Molecular Weight394.04 g/mol
Exact Mass392.92
IUPAC Name1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
SMILESO=C(C[n+]1ccc(Cl)cc1)c1ccc(Cl)cc1.[I-]
InChIInChI=1S/C13H10Cl2NO.HI/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
InChIKeyBFWYDKMZYLVNHS-UHFFFAOYSA-M
XLogP0.17
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.04
LogP ≤ 50.17
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

1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
CID 137228567
1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 2313031
1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8877072
1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
CID 87226681
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-(4-chlorophenyl)-2-[4-(4-phenylphenyl)pyrimidin-1-ium-1-yl]ethanone
CID 4140586
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
CID 2848086
1-(4-chlorophenyl)-2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]ethanone;hydrobromide
CID 126957830

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide (CID 88819755) is 1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide is O=C(C[n+]1ccc(Cl)cc1)c1ccc(Cl)cc1.[I-].
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide?
The InChIKey is BFWYDKMZYLVNHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10Cl2NO.HI/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-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide?
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide has a molecular weight of 394.04 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide is sourced from PubChem (CID 88819755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).