(6-bromo-3-pyridinyl) acetate

C7H6BrNO2 — CID 22451584

IUPAC(6-bromo-3-pyridinyl) acetate
SMILESCC(=O)Oc1ccc(Br)nc1
InChIInChI=1S/C7H6BrNO2/c1-5(10)11-6-2-3-7(8)9-4-6/h2-4H,1H3
InChIKeyCMAJZWMXEYGGIM-UHFFFAOYSA-N
MW216.03 g/mol
LogP1.77
Rot. Bonds1

About (6-bromo-3-pyridinyl) acetate

(6-bromo-3-pyridinyl) acetate (PubChem CID 22451584) has the molecular formula C7H6BrNO2 and a molecular weight of 216.03 g/mol. Its IUPAC name is (6-bromo-3-pyridinyl) acetate.

Molecular Properties

Compound Name(6-bromo-3-pyridinyl) acetate
PubChem CID22451584
Molecular FormulaC7H6BrNO2
Molecular Weight216.03 g/mol
Exact Mass214.96
IUPAC Name(6-bromo-3-pyridinyl) acetate
SMILESCC(=O)Oc1ccc(Br)nc1
InChIInChI=1S/C7H6BrNO2/c1-5(10)11-6-2-3-7(8)9-4-6/h2-4H,1H3
InChIKeyCMAJZWMXEYGGIM-UHFFFAOYSA-N
XLogP1.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (6-bromo-3-pyridinyl) acetate?
The IUPAC name of (6-bromo-3-pyridinyl) acetate (CID 22451584) is (6-bromo-3-pyridinyl) acetate.
What is the SMILES notation for (6-bromo-3-pyridinyl) acetate?
The canonical SMILES for (6-bromo-3-pyridinyl) acetate is CC(=O)Oc1ccc(Br)nc1.
What is the InChIKey of (6-bromo-3-pyridinyl) acetate?
The InChIKey is CMAJZWMXEYGGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2/c1-5(10)11-6-2-3-7(8)9-4-6/h2-4H,1H3.
What are the key properties of (6-bromo-3-pyridinyl) acetate?
(6-bromo-3-pyridinyl) acetate has a molecular weight of 216.03 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3-pyridinyl) acetate is sourced from PubChem (CID 22451584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).