3-(4-bromobut-1-ynyl)-2-chloropyridine

C9H7BrClN — CID 170465544

IUPAC3-(4-bromobut-1-ynyl)-2-chloropyridine
SMILESClc1ncccc1C#CCCBr
InChIInChI=1S/C9H7BrClN/c10-6-2-1-4-8-5-3-7-12-9(8)11/h3,5,7H,2,6H2
InChIKeyXWOGVYVGJXNGSK-UHFFFAOYSA-N
MW244.52 g/mol
LogP2.87
Rot. Bonds1

About 3-(4-bromobut-1-ynyl)-2-chloropyridine

3-(4-bromobut-1-ynyl)-2-chloropyridine (PubChem CID 170465544) has the molecular formula C9H7BrClN and a molecular weight of 244.52 g/mol. Its IUPAC name is 3-(4-bromobut-1-ynyl)-2-chloropyridine.

Molecular Properties

Compound Name3-(4-bromobut-1-ynyl)-2-chloropyridine
PubChem CID170465544
Molecular FormulaC9H7BrClN
Molecular Weight244.52 g/mol
Exact Mass242.95
IUPAC Name3-(4-bromobut-1-ynyl)-2-chloropyridine
SMILESClc1ncccc1C#CCCBr
InChIInChI=1S/C9H7BrClN/c10-6-2-1-4-8-5-3-7-12-9(8)11/h3,5,7H,2,6H2
InChIKeyXWOGVYVGJXNGSK-UHFFFAOYSA-N
XLogP2.87
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.52
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromobut-1-ynyl)-2,5-dichloropyridine
CID 170465817
4-(2-chloro-3-pyridinyl)but-3-ynamide
CID 170472500
3-(4-bromobut-1-ynyl)-2-chloro-5-fluoropyridine
CID 170465819
3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde
CID 170465978
4-(2-fluoro-3-pyridinyl)but-3-yn-1-ol
CID 11805111
4-(4-bromobut-1-ynyl)-1H-benzimidazole
CID 170466223
1-(4-bromobut-1-ynyl)-2-ethoxybenzene
CID 170465998
3-(3-bromoprop-1-ynyl)-2-fluoropyridine
CID 146626830
3-(4-bromobut-1-ynyl)pyrazolo[1,5-a]pyrimidine
CID 170466242
[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
CID 170465951
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene
CID 170465903

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-ynyl)-2-chloropyridine?
The IUPAC name of 3-(4-bromobut-1-ynyl)-2-chloropyridine (CID 170465544) is 3-(4-bromobut-1-ynyl)-2-chloropyridine.
What is the SMILES notation for 3-(4-bromobut-1-ynyl)-2-chloropyridine?
The canonical SMILES for 3-(4-bromobut-1-ynyl)-2-chloropyridine is Clc1ncccc1C#CCCBr.
What is the InChIKey of 3-(4-bromobut-1-ynyl)-2-chloropyridine?
The InChIKey is XWOGVYVGJXNGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN/c10-6-2-1-4-8-5-3-7-12-9(8)11/h3,5,7H,2,6H2.
What are the key properties of 3-(4-bromobut-1-ynyl)-2-chloropyridine?
3-(4-bromobut-1-ynyl)-2-chloropyridine has a molecular weight of 244.52 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-ynyl)-2-chloropyridine is sourced from PubChem (CID 170465544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).