2-bromo-5-but-3-ynoxypyridine

C9H8BrNO — CID 103864136

IUPAC2-bromo-5-but-3-ynoxypyridine
SMILESC#CCCOc1ccc(Br)nc1
InChIInChI=1S/C9H8BrNO/c1-2-3-6-12-8-4-5-9(10)11-7-8/h1,4-5,7H,3,6H2
InChIKeyYSJOGONIOZKIGO-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.25
Rot. Bonds3

About 2-bromo-5-but-3-ynoxypyridine

2-bromo-5-but-3-ynoxypyridine (PubChem CID 103864136) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 2-bromo-5-but-3-ynoxypyridine.

Molecular Properties

Compound Name2-bromo-5-but-3-ynoxypyridine
PubChem CID103864136
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name2-bromo-5-but-3-ynoxypyridine
SMILESC#CCCOc1ccc(Br)nc1
InChIInChI=1S/C9H8BrNO/c1-2-3-6-12-8-4-5-9(10)11-7-8/h1,4-5,7H,3,6H2
InChIKeyYSJOGONIOZKIGO-UHFFFAOYSA-N
XLogP2.25
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-5-but-3-ynoxypyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-pent-3-ynoxypyridine
CID 104743964
5-but-3-ynoxy-2-methylpyridine
CID 130668166
2-[(6-bromo-3-pyridinyl)oxy]ethanol
CID 86643980
2-bromo-5-butoxypyridine
CID 87199523
2-bromo-5-(3-chloropropoxy)pyridine
CID 137352816
1-(5-but-3-ynoxy-2-pyridinyl)ethanone
CID 106795026
2-bromo-5-(3,3-dimethylbutoxy)pyridine
CID 102670859
2-[(6-bromo-3-pyridinyl)oxy]-N-methylethanamine
CID 162753112
2-bromo-5-but-3-ynoxypyrazine
CID 130540703
N-[(5-but-3-ynoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine
CID 79794973
2-bromo-5-(2-propoxyethoxy)pyridine
CID 107396761
2-bromo-5-(3-ethoxypropoxy)pyridine
CID 103816245

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-but-3-ynoxypyridine?
The IUPAC name of 2-bromo-5-but-3-ynoxypyridine (CID 103864136) is 2-bromo-5-but-3-ynoxypyridine.
What is the SMILES notation for 2-bromo-5-but-3-ynoxypyridine?
The canonical SMILES for 2-bromo-5-but-3-ynoxypyridine is C#CCCOc1ccc(Br)nc1.
What is the InChIKey of 2-bromo-5-but-3-ynoxypyridine?
The InChIKey is YSJOGONIOZKIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-2-3-6-12-8-4-5-9(10)11-7-8/h1,4-5,7H,3,6H2.
What are the key properties of 2-bromo-5-but-3-ynoxypyridine?
2-bromo-5-but-3-ynoxypyridine has a molecular weight of 226.07 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-but-3-ynoxypyridine is sourced from PubChem (CID 103864136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).