[6-(bromomethyl)-3-pyridinyl] acetate

C8H8BrNO2 — CID 119085655

IUPAC[6-(bromomethyl)-3-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(CBr)nc1
InChIInChI=1S/C8H8BrNO2/c1-6(11)12-8-3-2-7(4-9)10-5-8/h2-3,5H,4H2,1H3
InChIKeyJLAXSUZFEVSXGK-UHFFFAOYSA-N
MW230.06 g/mol
LogP1.90
Rot. Bonds2

About [6-(bromomethyl)-3-pyridinyl] acetate

[6-(bromomethyl)-3-pyridinyl] acetate (PubChem CID 119085655) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is [6-(bromomethyl)-3-pyridinyl] acetate.

Molecular Properties

Compound Name[6-(bromomethyl)-3-pyridinyl] acetate
PubChem CID119085655
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name[6-(bromomethyl)-3-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(CBr)nc1
InChIInChI=1S/C8H8BrNO2/c1-6(11)12-8-3-2-7(4-9)10-5-8/h2-3,5H,4H2,1H3
InChIKeyJLAXSUZFEVSXGK-UHFFFAOYSA-N
XLogP1.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(bromomethyl)-3-pyridinyl] acetate?
The IUPAC name of [6-(bromomethyl)-3-pyridinyl] acetate (CID 119085655) is [6-(bromomethyl)-3-pyridinyl] acetate.
What is the SMILES notation for [6-(bromomethyl)-3-pyridinyl] acetate?
The canonical SMILES for [6-(bromomethyl)-3-pyridinyl] acetate is CC(=O)Oc1ccc(CBr)nc1.
What is the InChIKey of [6-(bromomethyl)-3-pyridinyl] acetate?
The InChIKey is JLAXSUZFEVSXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-6(11)12-8-3-2-7(4-9)10-5-8/h2-3,5H,4H2,1H3.
What are the key properties of [6-(bromomethyl)-3-pyridinyl] acetate?
[6-(bromomethyl)-3-pyridinyl] acetate has a molecular weight of 230.06 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(bromomethyl)-3-pyridinyl] acetate is sourced from PubChem (CID 119085655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).