1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one

C18H22ClNO — CID 82519834

IUPAC1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one
SMILESCCCCn1c(-c2cc(C)ccc2C)ccc(CCl)c1=O
InChIInChI=1S/C18H22ClNO/c1-4-5-10-20-17(9-8-15(12-19)18(20)21)16-11-13(2)6-7-14(16)3/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyQPGWMVIKQWWPPB-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.67
Rot. Bonds5

About 1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one

1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one (PubChem CID 82519834) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one.

Molecular Properties

Compound Name1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one
PubChem CID82519834
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one
SMILESCCCCn1c(-c2cc(C)ccc2C)ccc(CCl)c1=O
InChIInChI=1S/C18H22ClNO/c1-4-5-10-20-17(9-8-15(12-19)18(20)21)16-11-13(2)6-7-14(16)3/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyQPGWMVIKQWWPPB-UHFFFAOYSA-N
XLogP4.67
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one?
The IUPAC name of 1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one (CID 82519834) is 1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one.
What is the SMILES notation for 1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one?
The canonical SMILES for 1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one is CCCCn1c(-c2cc(C)ccc2C)ccc(CCl)c1=O.
What is the InChIKey of 1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one?
The InChIKey is QPGWMVIKQWWPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-5-10-20-17(9-8-15(12-19)18(20)21)16-11-13(2)6-7-14(16)3/h6-9,11H,4-5,10,12H2,1-3H3.
What are the key properties of 1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one?
1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one has a molecular weight of 303.83 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(chloromethyl)-6-(2,5-dimethylphenyl)pyridin-2-one is sourced from PubChem (CID 82519834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).