1-(6-bromo-2-pyridinyl)ethanone

C7H6BrNO — CID 11298578

IUPAC1-(6-bromo-2-pyridinyl)ethanone
SMILESCC(=O)c1cccc(Br)n1
InChIInChI=1S/C7H6BrNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
InChIKeyRUJTWTUYVOEEFW-UHFFFAOYSA-N
MW200.03 g/mol
LogP2.05
Rot. Bonds1

About 1-(6-bromo-2-pyridinyl)ethanone

1-(6-bromo-2-pyridinyl)ethanone (PubChem CID 11298578) has the molecular formula C7H6BrNO and a molecular weight of 200.03 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)ethanone
PubChem CID11298578
Molecular FormulaC7H6BrNO
Molecular Weight200.03 g/mol
Exact Mass198.96
IUPAC Name1-(6-bromo-2-pyridinyl)ethanone
SMILESCC(=O)c1cccc(Br)n1
InChIInChI=1S/C7H6BrNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
InChIKeyRUJTWTUYVOEEFW-UHFFFAOYSA-N
XLogP2.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.03
LogP ≤ 52.05
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-2-pyridinyl)ethanone?
The IUPAC name of 1-(6-bromo-2-pyridinyl)ethanone (CID 11298578) is 1-(6-bromo-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)ethanone?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)ethanone is CC(=O)c1cccc(Br)n1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)ethanone?
The InChIKey is RUJTWTUYVOEEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3.
What are the key properties of 1-(6-bromo-2-pyridinyl)ethanone?
1-(6-bromo-2-pyridinyl)ethanone has a molecular weight of 200.03 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)ethanone is sourced from PubChem (CID 11298578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).