1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone

C9H10BrNO — CID 84820064

IUPAC1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone
SMILESCC(=O)c1nc(Br)c(C)cc1C
InChIInChI=1S/C9H10BrNO/c1-5-4-6(2)9(10)11-8(5)7(3)12/h4H,1-3H3
InChIKeyJGNFICLPDDJXNE-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.66
Rot. Bonds1

About 1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone

1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone (PubChem CID 84820064) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone
PubChem CID84820064
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone
SMILESCC(=O)c1nc(Br)c(C)cc1C
InChIInChI=1S/C9H10BrNO/c1-5-4-6(2)9(10)11-8(5)7(3)12/h4H,1-3H3
InChIKeyJGNFICLPDDJXNE-UHFFFAOYSA-N
XLogP2.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone?
The IUPAC name of 1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone (CID 84820064) is 1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone?
The canonical SMILES for 1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone is CC(=O)c1nc(Br)c(C)cc1C.
What is the InChIKey of 1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone?
The InChIKey is JGNFICLPDDJXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-5-4-6(2)9(10)11-8(5)7(3)12/h4H,1-3H3.
What are the key properties of 1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone?
1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone has a molecular weight of 228.09 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone is sourced from PubChem (CID 84820064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).