3-bromo-2-but-3-yn-2-yloxypyridine

C9H8BrNO — CID 106795101

IUPAC3-bromo-2-but-3-yn-2-yloxypyridine
SMILESC#CC(C)Oc1ncccc1Br
InChIInChI=1S/C9H8BrNO/c1-3-7(2)12-9-8(10)5-4-6-11-9/h1,4-7H,2H3
InChIKeyBFFUESPMJMUNLR-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.24
Rot. Bonds2

About 3-bromo-2-but-3-yn-2-yloxypyridine

3-bromo-2-but-3-yn-2-yloxypyridine (PubChem CID 106795101) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 3-bromo-2-but-3-yn-2-yloxypyridine.

Molecular Properties

Compound Name3-bromo-2-but-3-yn-2-yloxypyridine
PubChem CID106795101
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name3-bromo-2-but-3-yn-2-yloxypyridine
SMILESC#CC(C)Oc1ncccc1Br
InChIInChI=1S/C9H8BrNO/c1-3-7(2)12-9-8(10)5-4-6-11-9/h1,4-7H,2H3
InChIKeyBFFUESPMJMUNLR-UHFFFAOYSA-N
XLogP2.24
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-but-3-yn-2-yloxypyridine?
The IUPAC name of 3-bromo-2-but-3-yn-2-yloxypyridine (CID 106795101) is 3-bromo-2-but-3-yn-2-yloxypyridine.
What is the SMILES notation for 3-bromo-2-but-3-yn-2-yloxypyridine?
The canonical SMILES for 3-bromo-2-but-3-yn-2-yloxypyridine is C#CC(C)Oc1ncccc1Br.
What is the InChIKey of 3-bromo-2-but-3-yn-2-yloxypyridine?
The InChIKey is BFFUESPMJMUNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-3-7(2)12-9-8(10)5-4-6-11-9/h1,4-7H,2H3.
What are the key properties of 3-bromo-2-but-3-yn-2-yloxypyridine?
3-bromo-2-but-3-yn-2-yloxypyridine has a molecular weight of 226.07 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-but-3-yn-2-yloxypyridine is sourced from PubChem (CID 106795101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).