2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid

C11H14BrNO3 — CID 87536474

IUPAC2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid
SMILESCCC(OCCc1cccc(Br)n1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-2-9(11(14)15)16-7-6-8-4-3-5-10(12)13-8/h3-5,9H,2,6-7H2,1H3,(H,14,15)
InChIKeyUAGNSDVOBVKIMA-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.27
Rot. Bonds6

About 2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid

2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid (PubChem CID 87536474) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid
PubChem CID87536474
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid
SMILESCCC(OCCc1cccc(Br)n1)C(=O)O
InChIInChI=1S/C11H14BrNO3/c1-2-9(11(14)15)16-7-6-8-4-3-5-10(12)13-8/h3-5,9H,2,6-7H2,1H3,(H,14,15)
InChIKeyUAGNSDVOBVKIMA-UHFFFAOYSA-N
XLogP2.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid?
The IUPAC name of 2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid (CID 87536474) is 2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid.
What is the SMILES notation for 2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid?
The canonical SMILES for 2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid is CCC(OCCc1cccc(Br)n1)C(=O)O.
What is the InChIKey of 2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid?
The InChIKey is UAGNSDVOBVKIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-2-9(11(14)15)16-7-6-8-4-3-5-10(12)13-8/h3-5,9H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid?
2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid has a molecular weight of 288.14 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-bromo-2-pyridinyl)ethoxy]butanoic acid is sourced from PubChem (CID 87536474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).