1-(2-bromo-5-iodo-3-pyridinyl)ethanone

C7H5BrINO — CID 133060718

IUPAC1-(2-bromo-5-iodo-3-pyridinyl)ethanone
SMILESCC(=O)c1cc(I)cnc1Br
InChIInChI=1S/C7H5BrINO/c1-4(11)6-2-5(9)3-10-7(6)8/h2-3H,1H3
InChIKeyABNUQMGGNDZHSE-UHFFFAOYSA-N
MW325.93 g/mol
LogP2.65
Rot. Bonds1

About 1-(2-bromo-5-iodo-3-pyridinyl)ethanone

1-(2-bromo-5-iodo-3-pyridinyl)ethanone (PubChem CID 133060718) has the molecular formula C7H5BrINO and a molecular weight of 325.93 g/mol. Its IUPAC name is 1-(2-bromo-5-iodo-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-5-iodo-3-pyridinyl)ethanone
PubChem CID133060718
Molecular FormulaC7H5BrINO
Molecular Weight325.93 g/mol
Exact Mass324.86
IUPAC Name1-(2-bromo-5-iodo-3-pyridinyl)ethanone
SMILESCC(=O)c1cc(I)cnc1Br
InChIInChI=1S/C7H5BrINO/c1-4(11)6-2-5(9)3-10-7(6)8/h2-3H,1H3
InChIKeyABNUQMGGNDZHSE-UHFFFAOYSA-N
XLogP2.65
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.93
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-iodo-3-pyridinyl)ethanone?
The IUPAC name of 1-(2-bromo-5-iodo-3-pyridinyl)ethanone (CID 133060718) is 1-(2-bromo-5-iodo-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(2-bromo-5-iodo-3-pyridinyl)ethanone?
The canonical SMILES for 1-(2-bromo-5-iodo-3-pyridinyl)ethanone is CC(=O)c1cc(I)cnc1Br.
What is the InChIKey of 1-(2-bromo-5-iodo-3-pyridinyl)ethanone?
The InChIKey is ABNUQMGGNDZHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrINO/c1-4(11)6-2-5(9)3-10-7(6)8/h2-3H,1H3.
What are the key properties of 1-(2-bromo-5-iodo-3-pyridinyl)ethanone?
1-(2-bromo-5-iodo-3-pyridinyl)ethanone has a molecular weight of 325.93 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-iodo-3-pyridinyl)ethanone is sourced from PubChem (CID 133060718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).