3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one

C14H10Cl3NO2 — CID 20548496

IUPAC3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one
SMILESCn1cc(C(=O)C(Cl)Cl)c(=O)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C14H10Cl3NO2/c1-18-6-10(8-3-2-4-9(15)5-8)12(19)11(7-18)13(20)14(16)17/h2-7,14H,1H3
InChIKeyULKDZJHMNDKZTJ-UHFFFAOYSA-N
MW330.60 g/mol
LogP3.69
Rot. Bonds3

About 3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one

3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one (PubChem CID 20548496) has the molecular formula C14H10Cl3NO2 and a molecular weight of 330.60 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one
PubChem CID20548496
Molecular FormulaC14H10Cl3NO2
Molecular Weight330.60 g/mol
Exact Mass328.98
IUPAC Name3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one
SMILESCn1cc(C(=O)C(Cl)Cl)c(=O)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C14H10Cl3NO2/c1-18-6-10(8-3-2-4-9(15)5-8)12(19)11(7-18)13(20)14(16)17/h2-7,14H,1H3
InChIKeyULKDZJHMNDKZTJ-UHFFFAOYSA-N
XLogP3.69
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.60
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one?
The IUPAC name of 3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one (CID 20548496) is 3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one is Cn1cc(C(=O)C(Cl)Cl)c(=O)c(-c2cccc(Cl)c2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one?
The InChIKey is ULKDZJHMNDKZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO2/c1-18-6-10(8-3-2-4-9(15)5-8)12(19)11(7-18)13(20)14(16)17/h2-7,14H,1H3.
What are the key properties of 3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one?
3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one has a molecular weight of 330.60 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-(2,2-dichloroacetyl)-1-methylpyridin-4-one is sourced from PubChem (CID 20548496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).