3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one

C17H20ClNO — CID 82521073

IUPAC3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one
SMILESCC(C)CCn1c(-c2ccccc2)ccc(CCl)c1=O
InChIInChI=1S/C17H20ClNO/c1-13(2)10-11-19-16(14-6-4-3-5-7-14)9-8-15(12-18)17(19)20/h3-9,13H,10-12H2,1-2H3
InChIKeyZPESQEUYAUIECV-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.30
Rot. Bonds5

About 3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one

3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one (PubChem CID 82521073) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one
PubChem CID82521073
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one
SMILESCC(C)CCn1c(-c2ccccc2)ccc(CCl)c1=O
InChIInChI=1S/C17H20ClNO/c1-13(2)10-11-19-16(14-6-4-3-5-7-14)9-8-15(12-18)17(19)20/h3-9,13H,10-12H2,1-2H3
InChIKeyZPESQEUYAUIECV-UHFFFAOYSA-N
XLogP4.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.30
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

2-[1-(3-methylbutyl)-2-oxo-6-phenyl-3-pyridinyl]acetic acid
CID 82521071
6-phenyl-3-[(propan-2-ylamino)methyl]-1-propylpyridin-2-one
CID 82521254
3-amino-6-(4-chlorophenyl)-1-(3-methylbutyl)pyridin-2-one
CID 82466944
1-butyl-3-(chloromethyl)-6-(4-fluorophenyl)pyridin-2-one
CID 82519520
3-(hydroxymethyl)-1-pentyl-6-phenylpyridin-2-one
CID 82521098
6-(4-chlorophenyl)-1-(3-methylbutyl)-2-oxopyridine-3-carbaldehyde
CID 82519233
3-(chloromethyl)-1-cyclopropyl-6-phenylpyridin-2-one
CID 82521184
1-butyl-3-(ethylaminomethyl)-6-phenylpyridin-2-one
CID 82521163
1-(2-methylpropyl)-2-oxo-6-phenylpyridine-3-carbonyl chloride
CID 82521125
1-(2-methylpropyl)-2-oxo-6-phenylpyridine-3-carboxylic acid
CID 82099701
2-[6-methyl-1-(3-methylbutyl)-2-oxo-3-pyridinyl]acetyl chloride
CID 82524908
3-(bromomethyl)-6-phenyl-1-propan-2-ylpyridin-2-one
CID 82521214

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one?
The IUPAC name of 3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one (CID 82521073) is 3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one.
What is the SMILES notation for 3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one?
The canonical SMILES for 3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one is CC(C)CCn1c(-c2ccccc2)ccc(CCl)c1=O.
What is the InChIKey of 3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one?
The InChIKey is ZPESQEUYAUIECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-13(2)10-11-19-16(14-6-4-3-5-7-14)9-8-15(12-18)17(19)20/h3-9,13H,10-12H2,1-2H3.
What are the key properties of 3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one?
3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one has a molecular weight of 289.81 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(3-methylbutyl)-6-phenylpyridin-2-one is sourced from PubChem (CID 82521073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).