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

C14H13ClNO+ — CID 3128667

IUPAC1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
SMILESCc1cccc[n+]1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClNO/c1-11-4-2-3-9-16(11)10-14(17)12-5-7-13(15)8-6-12/h2-9H,10H2,1H3/q+1
InChIKeyBORRMYLVRDFGEY-UHFFFAOYSA-N
MW246.72 g/mol
LogP2.82
Rot. Bonds3

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

1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone (PubChem CID 3128667) has the molecular formula C14H13ClNO+ and a molecular weight of 246.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
PubChem CID3128667
Molecular FormulaC14H13ClNO+
Molecular Weight246.72 g/mol
Exact Mass246.07
IUPAC Name1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
SMILESCc1cccc[n+]1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClNO/c1-11-4-2-3-9-16(11)10-14(17)12-5-7-13(15)8-6-12/h2-9H,10H2,1H3/q+1
InChIKeyBORRMYLVRDFGEY-UHFFFAOYSA-N
XLogP2.82
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
2-(2-methylpyridin-1-ium-1-yl)-1-phenylethanone iodide
CID 14438048
1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
1-(4-methoxyphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959287
2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 15210658
2-(2-methylpyridin-1-ium-1-yl)-1-phenanthren-2-ylethanone bromide
CID 17372803
1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 177256626
2-(2-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112216
1-(2,4-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 4150720
2-(2-methylpyridin-1-ium-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 4203223
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
1-(9H-fluoren-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126960798

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone (CID 3128667) is 1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone is Cc1cccc[n+]1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
The InChIKey is BORRMYLVRDFGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClNO/c1-11-4-2-3-9-16(11)10-14(17)12-5-7-13(15)8-6-12/h2-9H,10H2,1H3/q+1.
What are the key properties of 1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone?
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone has a molecular weight of 246.72 g/mol, XLogP of 2.82, 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-(2-methylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 3128667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).