5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one

C14H13Cl2NO — CID 82419425

IUPAC5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one
SMILESCc1ccc(-n2cc(CCl)c(=O)cc2C)cc1Cl
InChIInChI=1S/C14H13Cl2NO/c1-9-3-4-12(6-13(9)16)17-8-11(7-15)14(18)5-10(17)2/h3-6,8H,7H2,1-2H3
InChIKeyCACRDWITUFKINU-UHFFFAOYSA-N
MW282.17 g/mol
LogP3.85
Rot. Bonds2

About 5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one

5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one (PubChem CID 82419425) has the molecular formula C14H13Cl2NO and a molecular weight of 282.17 g/mol. Its IUPAC name is 5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one.

Molecular Properties

Compound Name5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one
PubChem CID82419425
Molecular FormulaC14H13Cl2NO
Molecular Weight282.17 g/mol
Exact Mass281.04
IUPAC Name5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one
SMILESCc1ccc(-n2cc(CCl)c(=O)cc2C)cc1Cl
InChIInChI=1S/C14H13Cl2NO/c1-9-3-4-12(6-13(9)16)17-8-11(7-15)14(18)5-10(17)2/h3-6,8H,7H2,1-2H3
InChIKeyCACRDWITUFKINU-UHFFFAOYSA-N
XLogP3.85
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one?
The IUPAC name of 5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one (CID 82419425) is 5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one.
What is the SMILES notation for 5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one?
The canonical SMILES for 5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one is Cc1ccc(-n2cc(CCl)c(=O)cc2C)cc1Cl.
What is the InChIKey of 5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one?
The InChIKey is CACRDWITUFKINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO/c1-9-3-4-12(6-13(9)16)17-8-11(7-15)14(18)5-10(17)2/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one?
5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one has a molecular weight of 282.17 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-(3-chloro-4-methylphenyl)-2-methylpyridin-4-one is sourced from PubChem (CID 82419425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).