2-bromo-3-but-1-enoxypyridine

C9H10BrNO — CID 141048795

IUPAC2-bromo-3-but-1-enoxypyridine
SMILESCCC=COc1cccnc1Br
InChIInChI=1S/C9H10BrNO/c1-2-3-7-12-8-5-4-6-11-9(8)10/h3-7H,2H2,1H3
InChIKeyGSFZYKLXTUVBIS-UHFFFAOYSA-N
MW228.09 g/mol
LogP3.15
Rot. Bonds3

About 2-bromo-3-but-1-enoxypyridine

2-bromo-3-but-1-enoxypyridine (PubChem CID 141048795) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 2-bromo-3-but-1-enoxypyridine.

Molecular Properties

Compound Name2-bromo-3-but-1-enoxypyridine
PubChem CID141048795
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name2-bromo-3-but-1-enoxypyridine
SMILESCCC=COc1cccnc1Br
InChIInChI=1S/C9H10BrNO/c1-2-3-7-12-8-5-4-6-11-9(8)10/h3-7H,2H2,1H3
InChIKeyGSFZYKLXTUVBIS-UHFFFAOYSA-N
XLogP3.15
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-bromo-3-but-1-enoxypyridine 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-3-[(2-methylpropan-2-yl)oxy]pyridine
CID 10585519
2-[(2-bromo-3-pyridinyl)oxy]ethanol
CID 22036263
2-bromo-3-[(5-ethylthiophen-2-yl)methoxy]pyridine
CID 65101747
2-bromo-3-(3-methylbutan-2-yloxy)pyridine
CID 131142867
2-bromo-3-[2-(4-methoxyphenoxy)ethoxy]pyridine
CID 62047657
2-bromo-3-(3-methoxy-3-methylbutoxy)pyridine
CID 102975066
2-bromo-3-(3-methylsulfonylpropoxy)pyridine
CID 63239076
2,3-bis[(Z)-prop-1-enoxy]pyridine
CID 12958742
3-[(2-bromo-3-pyridinyl)oxy]propane-1,2-diol
CID 20607341
3-[(2-bromo-3-pyridinyl)oxy]-N-methylpropanamide
CID 65101915
2-[(2-bromo-3-pyridinyl)oxy]-N-butan-2-ylacetamide
CID 47473943
2-bromo-3-[2-(3-bromophenoxy)ethoxy]pyridine
CID 62047656

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-but-1-enoxypyridine?
The IUPAC name of 2-bromo-3-but-1-enoxypyridine (CID 141048795) is 2-bromo-3-but-1-enoxypyridine.
What is the SMILES notation for 2-bromo-3-but-1-enoxypyridine?
The canonical SMILES for 2-bromo-3-but-1-enoxypyridine is CCC=COc1cccnc1Br.
What is the InChIKey of 2-bromo-3-but-1-enoxypyridine?
The InChIKey is GSFZYKLXTUVBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-2-3-7-12-8-5-4-6-11-9(8)10/h3-7H,2H2,1H3.
What are the key properties of 2-bromo-3-but-1-enoxypyridine?
2-bromo-3-but-1-enoxypyridine has a molecular weight of 228.09 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-but-1-enoxypyridine is sourced from PubChem (CID 141048795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).