5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one

C15H16ClNO — CID 134247830

IUPAC5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CCl
InChIInChI=1S/C15H16ClNO/c1-10-6-12(4-5-13(10)8-16)14-7-11(2)15(18)17(3)9-14/h4-7,9H,8H2,1-3H3
InChIKeyOMLFUKYSCHAPTR-UHFFFAOYSA-N
MW261.75 g/mol
LogP3.41
Rot. Bonds2

About 5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one

5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one (PubChem CID 134247830) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is 5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one
PubChem CID134247830
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC Name5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CCl
InChIInChI=1S/C15H16ClNO/c1-10-6-12(4-5-13(10)8-16)14-7-11(2)15(18)17(3)9-14/h4-7,9H,8H2,1-3H3
InChIKeyOMLFUKYSCHAPTR-UHFFFAOYSA-N
XLogP3.41
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-[3-methyl-4-(piperazin-1-ylmethyl)phenyl]pyridin-2-one
CID 134247808
5-(3,4-diaminophenyl)-1,3-dimethylpyridin-2-one
CID 126582767
5-[3-methoxy-4-(methylaminomethyl)phenyl]-1,3-dimethylpyridin-2-one
CID 134258720
chlorocyclobutane;5-(4-ethyl-3-methoxyphenyl)-1,3-dimethylpyridin-2-one
CID 145148149
5-[4-[(1R)-1-aminoethyl]phenyl]-1,3-dimethylpyridin-2-one
CID 134258642
5-[4-[1-(dimethylamino)cyclopropyl]-3-methylphenyl]-1,3-dimethylpyridin-2-one
CID 134258609
5-[4-(bromomethyl)-2,5-dimethylphenyl]-1,3-dimethylpyridin-2-one
CID 134247860
5-[4-[1-(dimethylamino)ethyl]phenyl]-1,3-dimethylpyridin-2-one
CID 134258559
5-[3-methoxy-4-[(5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl)methyl]phenyl]-1,3-dimethylpyridin-2-one
CID 167131888
7-(1,5-dimethyl-6-oxo-3-pyridinyl)-1,4-benzoxazin-2-one
CID 126572990
5-[4-tert-butyl-3-(hydroxymethyl)-5-methylphenyl]-1,3-dimethylpyridin-2-one
CID 167569314
5-[4-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-methoxyphenyl]-1,3-dimethylpyridin-2-one
CID 134258604

Frequently Asked Questions

What is the IUPAC name of 5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one (CID 134247830) is 5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CCl.
What is the InChIKey of 5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is OMLFUKYSCHAPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-10-6-12(4-5-13(10)8-16)14-7-11(2)15(18)17(3)9-14/h4-7,9H,8H2,1-3H3.
What are the key properties of 5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one?
5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 261.75 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethyl)-3-methylphenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 134247830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).