5-bromo-2-but-1-ynylpyridine

C9H8BrN — CID 22502672

IUPAC5-bromo-2-but-1-ynylpyridine
SMILESCCC#Cc1ccc(Br)cn1
InChIInChI=1S/C9H8BrN/c1-2-3-4-9-6-5-8(10)7-11-9/h5-7H,2H2,1H3
InChIKeyWPGFLJFZRWPPTK-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.61
Rot. Bonds

About 5-bromo-2-but-1-ynylpyridine

5-bromo-2-but-1-ynylpyridine (PubChem CID 22502672) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 5-bromo-2-but-1-ynylpyridine.

Molecular Properties

Compound Name5-bromo-2-but-1-ynylpyridine
PubChem CID22502672
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name5-bromo-2-but-1-ynylpyridine
SMILESCCC#Cc1ccc(Br)cn1
InChIInChI=1S/C9H8BrN/c1-2-3-4-9-6-5-8(10)7-11-9/h5-7H,2H2,1H3
InChIKeyWPGFLJFZRWPPTK-UHFFFAOYSA-N
XLogP2.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-bromo-2-but-1-ynylpyridine 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

actinium;3-(5-bromo-2-pyridinyl)prop-2-ynylazanide
CID 21299387
5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine
CID 132542048
5-bromo-2-(2-pyridin-3-ylethynyl)pyridine
CID 89485429
2,5-dibromopyridine;ethane
CID 90871570
5-bromo-2-(5-bromo-2-pyridinyl)pyridine
CID 10903103
5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
CID 69060172
2-hex-1-ynyl-5-[(6-hex-1-ynyl-3-pyridinyl)methyl]pyridine
CID 159060805
[1-(5-bromo-2-pyridinyl)-3-ethylpentyl]hydrazine
CID 105267903
1-(5-bromo-2-pyridinyl)pentan-1-amine
CID 70087058
1-(5-bromo-2-pyridinyl)ethanol
CID 42614288
[(5-bromo-2-pyridinyl)-(4-ethylphenyl)methyl]hydrazine
CID 105267871
[1-(5-bromo-2-pyridinyl)-2-ethoxyethyl]hydrazine
CID 105267714

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-but-1-ynylpyridine?
The IUPAC name of 5-bromo-2-but-1-ynylpyridine (CID 22502672) is 5-bromo-2-but-1-ynylpyridine.
What is the SMILES notation for 5-bromo-2-but-1-ynylpyridine?
The canonical SMILES for 5-bromo-2-but-1-ynylpyridine is CCC#Cc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-but-1-ynylpyridine?
The InChIKey is WPGFLJFZRWPPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-2-3-4-9-6-5-8(10)7-11-9/h5-7H,2H2,1H3.
What are the key properties of 5-bromo-2-but-1-ynylpyridine?
5-bromo-2-but-1-ynylpyridine has a molecular weight of 210.07 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-but-1-ynylpyridine is sourced from PubChem (CID 22502672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).