ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate

C11H14BrNO3 — CID 59525632

IUPACethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate
SMILESCCOC(=O)COCCc1cccc(Br)n1
InChIInChI=1S/C11H14BrNO3/c1-2-16-11(14)8-15-7-6-9-4-3-5-10(12)13-9/h3-5H,2,6-8H2,1H3
InChIKeyWJLPQMRLNNODFG-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.97
Rot. Bonds6

About ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate

ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate (PubChem CID 59525632) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate
PubChem CID59525632
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Nameethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate
SMILESCCOC(=O)COCCc1cccc(Br)n1
InChIInChI=1S/C11H14BrNO3/c1-2-16-11(14)8-15-7-6-9-4-3-5-10(12)13-9/h3-5H,2,6-8H2,1H3
InChIKeyWJLPQMRLNNODFG-UHFFFAOYSA-N
XLogP1.97
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate?
The IUPAC name of ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate (CID 59525632) is ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate?
The canonical SMILES for ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate is CCOC(=O)COCCc1cccc(Br)n1.
What is the InChIKey of ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate?
The InChIKey is WJLPQMRLNNODFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-2-16-11(14)8-15-7-6-9-4-3-5-10(12)13-9/h3-5H,2,6-8H2,1H3.
What are the key properties of ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate?
ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate has a molecular weight of 288.14 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(6-bromo-2-pyridinyl)ethoxy]acetate is sourced from PubChem (CID 59525632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).