1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride

C14H13Cl2NO — CID 24746912

IUPAC1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride
SMILESCc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Cl-]
InChIInChI=1S/C14H13ClNO.ClH/c1-11-3-2-8-16(9-11)10-14(17)12-4-6-13(15)7-5-12;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyOSRZVACGVZZEGF-UHFFFAOYSA-M
MW282.17 g/mol
LogP-0.18
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride

1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride (PubChem CID 24746912) has the molecular formula C14H13Cl2NO and a molecular weight of 282.17 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride
PubChem CID24746912
Molecular FormulaC14H13Cl2NO
Molecular Weight282.17 g/mol
Exact Mass281.04
IUPAC Name1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride
SMILESCc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Cl-]
InChIInChI=1S/C14H13ClNO.ClH/c1-11-3-2-8-16(9-11)10-14(17)12-4-6-13(15)7-5-12;/h2-9H,10H2,1H3;1H/q+1;/p-1
InChIKeyOSRZVACGVZZEGF-UHFFFAOYSA-M
XLogP-0.18
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 5-0.18
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride?
The IUPAC name of 1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride (CID 24746912) is 1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride is Cc1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1.[Cl-].
What is the InChIKey of 1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride?
The InChIKey is OSRZVACGVZZEGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13ClNO.ClH/c1-11-3-2-8-16(9-11)10-14(17)12-4-6-13(15)7-5-12;/h2-9H,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride?
1-(4-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)ethanone chloride has a molecular weight of 282.17 g/mol, XLogP of -0.18, 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-(3-methylpyridin-1-ium-1-yl)ethanone chloride is sourced from PubChem (CID 24746912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).