3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one

C13H13ClN2O — CID 21404529

IUPAC3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one
SMILESCNc1cccc(-c2ccc(CCl)c(=O)[nH]2)c1
InChIInChI=1S/C13H13ClN2O/c1-15-11-4-2-3-9(7-11)12-6-5-10(8-14)13(17)16-12/h2-7,15H,8H2,1H3,(H,16,17)
InChIKeyHWXKSYIHMWZXSQ-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.82
Rot. Bonds3

About 3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one

3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one (PubChem CID 21404529) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one
PubChem CID21404529
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one
SMILESCNc1cccc(-c2ccc(CCl)c(=O)[nH]2)c1
InChIInChI=1S/C13H13ClN2O/c1-15-11-4-2-3-9(7-11)12-6-5-10(8-14)13(17)16-12/h2-7,15H,8H2,1H3,(H,16,17)
InChIKeyHWXKSYIHMWZXSQ-UHFFFAOYSA-N
XLogP2.82
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
3-(chloromethyl)-6-(3,4-dimethylphenyl)-1H-pyridin-2-one
CID 82520164
3-(hydroxymethyl)-6-(3-methylphenyl)-1H-pyridin-2-one
CID 176681559
3-methyl-6-[3-(methylamino)phenyl]-1H-quinolin-2-one
CID 116997621
ethane;3-ethyl-6-phenyl-1H-pyridin-2-one
CID 145103811
3-(hydroxymethyl)-6-phenyl-1H-pyridin-2-one
CID 82521366
4-[5-(chloromethyl)-6-oxo-1H-pyridin-2-yl]-N-pyridin-3-ylbenzenesulfonamide
CID 22750321
2-[3-(methylamino)phenyl]-1H-pyrimidin-6-one
CID 82469493
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
3-(chloromethyl)-6-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]-1H-pyridin-2-one;hydrochloride
CID 21404555
3-(bromomethyl)-6-(3-ethoxyphenyl)-1H-pyridin-2-one
CID 82518417

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one?
The IUPAC name of 3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one (CID 21404529) is 3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one is CNc1cccc(-c2ccc(CCl)c(=O)[nH]2)c1.
What is the InChIKey of 3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one?
The InChIKey is HWXKSYIHMWZXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-15-11-4-2-3-9(7-11)12-6-5-10(8-14)13(17)16-12/h2-7,15H,8H2,1H3,(H,16,17).
What are the key properties of 3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one?
3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one has a molecular weight of 248.71 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6-[3-(methylamino)phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 21404529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).