1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone

C15H15ClNO+ — CID 8857646

IUPAC1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
SMILESCCc1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H15ClNO/c1-2-12-7-9-17(10-8-12)11-15(18)13-3-5-14(16)6-4-13/h3-10H,2,11H2,1H3/q+1
InChIKeyOXAZYKTZJRCQFG-UHFFFAOYSA-N
MW260.74 g/mol
LogP3.07
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone

1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone (PubChem CID 8857646) has the molecular formula C15H15ClNO+ and a molecular weight of 260.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
PubChem CID8857646
Molecular FormulaC15H15ClNO+
Molecular Weight260.74 g/mol
Exact Mass260.08
IUPAC Name1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
SMILESCCc1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H15ClNO/c1-2-12-7-9-17(10-8-12)11-15(18)13-3-5-14(16)6-4-13/h3-10H,2,11H2,1H3/q+1
InChIKeyOXAZYKTZJRCQFG-UHFFFAOYSA-N
XLogP3.07
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 53.07
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-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
CID 44788768
2-(4-ethylpyridin-1-ium-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 118027484
1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
CID 137228567
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
CID 87226681
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-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
2-(4-octylpyridin-1-ium-1-yl)-1-phenylethanone
CID 139731459
(4-ethylphenyl) 4-chlorobenzoate
CID 695931

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone (CID 8857646) is 1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone is CCc1cc[n+](CC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone?
The InChIKey is OXAZYKTZJRCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClNO/c1-2-12-7-9-17(10-8-12)11-15(18)13-3-5-14(16)6-4-13/h3-10H,2,11H2,1H3/q+1.
What are the key properties of 1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone?
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone has a molecular weight of 260.74 g/mol, XLogP of 3.07, 4 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-ethylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8857646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).