3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one

C14H14ClNO — CID 82520164

IUPAC3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one
SMILESCc1ccc(-c2ccc(CCl)c(=O)[nH]2)cc1C
InChIInChI=1S/C14H14ClNO/c1-9-3-4-11(7-10(9)2)13-6-5-12(8-15)14(17)16-13/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyMKXJAZDVJCAXFP-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.40
Rot. Bonds2

About 3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one

3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one (PubChem CID 82520164) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one
PubChem CID82520164
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one
SMILESCc1ccc(-c2ccc(CCl)c(=O)[nH]2)cc1C
InChIInChI=1S/C14H14ClNO/c1-9-3-4-11(7-10(9)2)13-6-5-12(8-15)14(17)16-13/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyMKXJAZDVJCAXFP-UHFFFAOYSA-N
XLogP3.40
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one
CID 176681864
6-(3,4-dimethylphenyl)-3-[(2-methoxyethylamino)methyl]-1H-pyridin-2-one
CID 82520167
3-(hydroxymethyl)-6-(4-methoxy-3-methylphenyl)-1H-pyridin-2-one
CID 82517389
3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one
CID 21404529
3-(aminomethyl)-6-(4-methoxy-3-methylphenyl)-1H-pyridin-2-one
CID 82517371
3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one
CID 21404587
3-(hydroxymethyl)-6-(3-methylphenyl)-1H-pyridin-2-one
CID 176681559
7-(chloromethyl)-8-fluoro-3-methyl-1H-quinolin-2-one
CID 168856762
3-(aminomethyl)-6-(3,4-dichlorophenyl)-1H-pyridin-2-one
CID 82519139
3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride
CID 21404555
3-(chloromethyl)-6-fluoro-1H-pyridin-2-one
CID 130868450
3-(hydroxymethyl)-6-(4-propan-2-ylphenyl)-1H-pyridin-2-one
CID 82520486

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one?
The IUPAC name of 3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one (CID 82520164) is 3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one is Cc1ccc(-c2ccc(CCl)c(=O)[nH]2)cc1C.
What is the InChIKey of 3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one?
The InChIKey is MKXJAZDVJCAXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-9-3-4-11(7-10(9)2)13-6-5-12(8-15)14(17)16-13/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one?
3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one has a molecular weight of 247.72 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 82520164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).