2-bromo-5-(chloromethyl)-1H-pyridin-4-one

C6H5BrClNO — CID 131118774

IUPAC2-bromo-5-(chloromethyl)-1H-pyridin-4-one
SMILESO=c1cc(Br)[nH]cc1CCl
InChIInChI=1S/C6H5BrClNO/c7-6-1-5(10)4(2-8)3-9-6/h1,3H,2H2,(H,9,10)
InChIKeyCUHPBOSTWNRHQC-UHFFFAOYSA-N
MW222.47 g/mol
LogP1.88
Rot. Bonds1

About 2-bromo-5-(chloromethyl)-1H-pyridin-4-one

2-bromo-5-(chloromethyl)-1H-pyridin-4-one (PubChem CID 131118774) has the molecular formula C6H5BrClNO and a molecular weight of 222.47 g/mol. Its IUPAC name is 2-bromo-5-(chloromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-bromo-5-(chloromethyl)-1H-pyridin-4-one
PubChem CID131118774
Molecular FormulaC6H5BrClNO
Molecular Weight222.47 g/mol
Exact Mass220.92
IUPAC Name2-bromo-5-(chloromethyl)-1H-pyridin-4-one
SMILESO=c1cc(Br)[nH]cc1CCl
InChIInChI=1S/C6H5BrClNO/c7-6-1-5(10)4(2-8)3-9-6/h1,3H,2H2,(H,9,10)
InChIKeyCUHPBOSTWNRHQC-UHFFFAOYSA-N
XLogP1.88
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(chloromethyl)-2-nitro-1H-pyridin-4-one
CID 131143628
5-(chloromethyl)-4-methyl-1H-pyridin-2-one
CID 102545705
5-bromo-3-(chloromethyl)-1H-indole
CID 66854082
4-(chloromethyl)-5-fluoro-1H-pyridin-2-one
CID 118990056
5-bromo-3-(3-chloroprop-1-enyl)-1H-pyridin-2-one
CID 169478340
5-(methoxymethyl)-2-methyl-1H-pyridin-4-one
CID 175953336
5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one
CID 130111278
5-(chloromethyl)-4-(difluoromethyl)-2-oxo-1H-pyridine-3-carbaldehyde
CID 130085199
5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
CID 130076689
5-(aminomethyl)-2-(difluoromethyl)-1H-pyridin-4-one
CID 130097026
methyl 5-(chloromethyl)-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 130085306
5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one
CID 82421856

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(chloromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-bromo-5-(chloromethyl)-1H-pyridin-4-one (CID 131118774) is 2-bromo-5-(chloromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-bromo-5-(chloromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-bromo-5-(chloromethyl)-1H-pyridin-4-one is O=c1cc(Br)[nH]cc1CCl.
What is the InChIKey of 2-bromo-5-(chloromethyl)-1H-pyridin-4-one?
The InChIKey is CUHPBOSTWNRHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrClNO/c7-6-1-5(10)4(2-8)3-9-6/h1,3H,2H2,(H,9,10).
What are the key properties of 2-bromo-5-(chloromethyl)-1H-pyridin-4-one?
2-bromo-5-(chloromethyl)-1H-pyridin-4-one has a molecular weight of 222.47 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(chloromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 131118774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).