3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one

C13H12ClNO — CID 176681864

IUPAC3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one
SMILESCc1cccc(-c2ccc(CCl)c(=O)[nH]2)c1
InChIInChI=1S/C13H12ClNO/c1-9-3-2-4-10(7-9)12-6-5-11(8-14)13(16)15-12/h2-7H,8H2,1H3,(H,15,16)
InChIKeyDWPRJFFPIRQLLO-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.09
Rot. Bonds2

About 3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one

3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one (PubChem CID 176681864) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one
PubChem CID176681864
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one
SMILESCc1cccc(-c2ccc(CCl)c(=O)[nH]2)c1
InChIInChI=1S/C13H12ClNO/c1-9-3-2-4-10(7-9)12-6-5-11(8-14)13(16)15-12/h2-7H,8H2,1H3,(H,15,16)
InChIKeyDWPRJFFPIRQLLO-UHFFFAOYSA-N
XLogP3.09
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.09
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-(hydroxymethyl)-6-(3-methylphenyl)-1H-pyridin-2-one
CID 176681559
3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one
CID 21404529
3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one
CID 82520164
ethane;3-ethyl-6-phenyl-1H-pyridin-2-one
CID 145103811
3-(hydroxymethyl)-6-phenyl-1H-pyridin-2-one
CID 82521366
6-(3-ethoxyphenyl)-3-(hydroxymethyl)-1H-pyridin-2-one
CID 82518431
3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one
CID 21404587
2-chloro-5-(3-methylphenyl)-1H-imidazole
CID 105446615
3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride
CID 21404555
3-(hydroxymethyl)-6-(3-nitrophenyl)-1H-pyridin-2-one
CID 82517149
3-(bromomethyl)-6-(3-ethoxyphenyl)-1H-pyridin-2-one
CID 82518417
5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 114205205

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one?
The IUPAC name of 3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one (CID 176681864) is 3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one?
The canonical SMILES for 3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one is Cc1cccc(-c2ccc(CCl)c(=O)[nH]2)c1.
What is the InChIKey of 3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one?
The InChIKey is DWPRJFFPIRQLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-9-3-2-4-10(7-9)12-6-5-11(8-14)13(16)15-12/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one?
3-(chloromethyl)-6-(3-methylphenyl)-1H-pyridin-2-one has a molecular weight of 233.70 g/mol, XLogP of 3.09, 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-methylphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 176681864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).