1-(5-bromo-2-chloro-4-pyridinyl)ethanone

C7H5BrClNO — CID 53402930

IUPAC1-(5-bromo-2-chloro-4-pyridinyl)ethanone
SMILESCC(=O)c1cc(Cl)ncc1Br
InChIInChI=1S/C7H5BrClNO/c1-4(11)5-2-7(9)10-3-6(5)8/h2-3H,1H3
InChIKeyBQUJDHLISMYKQM-UHFFFAOYSA-N
MW234.48 g/mol
LogP2.70
Rot. Bonds1

About 1-(5-bromo-2-chloro-4-pyridinyl)ethanone

1-(5-bromo-2-chloro-4-pyridinyl)ethanone (PubChem CID 53402930) has the molecular formula C7H5BrClNO and a molecular weight of 234.48 g/mol. Its IUPAC name is 1-(5-bromo-2-chloro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-chloro-4-pyridinyl)ethanone
PubChem CID53402930
Molecular FormulaC7H5BrClNO
Molecular Weight234.48 g/mol
Exact Mass232.92
IUPAC Name1-(5-bromo-2-chloro-4-pyridinyl)ethanone
SMILESCC(=O)c1cc(Cl)ncc1Br
InChIInChI=1S/C7H5BrClNO/c1-4(11)5-2-7(9)10-3-6(5)8/h2-3H,1H3
InChIKeyBQUJDHLISMYKQM-UHFFFAOYSA-N
XLogP2.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.48
LogP ≤ 52.70
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-(5-bromo-2-chloro-4-pyridinyl)ethanone?
The IUPAC name of 1-(5-bromo-2-chloro-4-pyridinyl)ethanone (CID 53402930) is 1-(5-bromo-2-chloro-4-pyridinyl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-chloro-4-pyridinyl)ethanone?
The canonical SMILES for 1-(5-bromo-2-chloro-4-pyridinyl)ethanone is CC(=O)c1cc(Cl)ncc1Br.
What is the InChIKey of 1-(5-bromo-2-chloro-4-pyridinyl)ethanone?
The InChIKey is BQUJDHLISMYKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClNO/c1-4(11)5-2-7(9)10-3-6(5)8/h2-3H,1H3.
What are the key properties of 1-(5-bromo-2-chloro-4-pyridinyl)ethanone?
1-(5-bromo-2-chloro-4-pyridinyl)ethanone has a molecular weight of 234.48 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chloro-4-pyridinyl)ethanone is sourced from PubChem (CID 53402930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).