2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone

C15H13Cl2N2O2+ — CID 170860165

IUPAC2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone
SMILESNCC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H13Cl2N2O2/c16-11-3-4-12(13(17)6-11)15(21)9-19-5-1-2-10(8-19)14(20)7-18/h1-6,8H,7,9,18H2/q+1
InChIKeyMVZAKJYDDMHHFF-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.31
Rot. Bonds5

About 2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone

2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone (PubChem CID 170860165) has the molecular formula C15H13Cl2N2O2+ and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone
PubChem CID170860165
Molecular FormulaC15H13Cl2N2O2+
Molecular Weight324.19 g/mol
Exact Mass323.03
IUPAC Name2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone
SMILESNCC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H13Cl2N2O2/c16-11-3-4-12(13(17)6-11)15(21)9-19-5-1-2-10(8-19)14(20)7-18/h1-6,8H,7,9,18H2/q+1
InChIKeyMVZAKJYDDMHHFF-UHFFFAOYSA-N
XLogP2.31
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride
CID 126958639
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 45123596
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
2,4-dichlorobenzoyl chloride;phenylmethanamine
CID 159329355
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
2-(3-chlorophenyl)-1-(2,4-dichlorophenyl)ethanone
CID 63492855
1-(2,4-dichlorophenyl)-4-methylpent-4-en-1-one
CID 115802801
[2-(2,4-dichlorophenyl)-2-oxoethyl] acetate
CID 59753951
2-amino-1-(4-chlorophenyl)ethanone;chlorobenzene
CID 174473009
1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 47105317

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone?
The IUPAC name of 2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone (CID 170860165) is 2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone.
What is the SMILES notation for 2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone?
The canonical SMILES for 2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone is NCC(=O)c1ccc[n+](CC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone?
The InChIKey is MVZAKJYDDMHHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N2O2/c16-11-3-4-12(13(17)6-11)15(21)9-19-5-1-2-10(8-19)14(20)7-18/h1-6,8H,7,9,18H2/q+1.
What are the key properties of 2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone?
2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone has a molecular weight of 324.19 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethanone is sourced from PubChem (CID 170860165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).