3-bromo-5-(4-chlorobut-1-ynyl)pyridine

C9H7BrClN — CID 170468722

IUPAC3-bromo-5-(4-chlorobut-1-ynyl)pyridine
SMILESClCCC#Cc1cncc(Br)c1
InChIInChI=1S/C9H7BrClN/c10-9-5-8(6-12-7-9)3-1-2-4-11/h5-7H,2,4H2
InChIKeyJNGFPEFMSSUMNB-UHFFFAOYSA-N
MW244.52 g/mol
LogP2.82
Rot. Bonds1

About 3-bromo-5-(4-chlorobut-1-ynyl)pyridine

3-bromo-5-(4-chlorobut-1-ynyl)pyridine (PubChem CID 170468722) has the molecular formula C9H7BrClN and a molecular weight of 244.52 g/mol. Its IUPAC name is 3-bromo-5-(4-chlorobut-1-ynyl)pyridine.

Molecular Properties

Compound Name3-bromo-5-(4-chlorobut-1-ynyl)pyridine
PubChem CID170468722
Molecular FormulaC9H7BrClN
Molecular Weight244.52 g/mol
Exact Mass242.95
IUPAC Name3-bromo-5-(4-chlorobut-1-ynyl)pyridine
SMILESClCCC#Cc1cncc(Br)c1
InChIInChI=1S/C9H7BrClN/c10-9-5-8(6-12-7-9)3-1-2-4-11/h5-7H,2,4H2
InChIKeyJNGFPEFMSSUMNB-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorobut-1-ynyl)-5-(2-fluoroethoxy)pyridine
CID 80694312
3-chloro-5-(4-chlorobut-1-ynyl)-2-fluoropyridine
CID 170467521
3-(4-chlorobut-1-ynyl)-5-pentan-2-yloxypyridine
CID 107885395
3-bromo-5-ethynylpyridine;hydrochloride
CID 154574940
5-(4-chlorobut-1-ynyl)-2-fluoropyridine
CID 170467288
4-(5-but-1-ynyl-3-pyridinyl)but-3-yn-1-ol
CID 144746531
4-(5-fluoro-3-pyridinyl)but-3-yn-1-amine
CID 116641360
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
5-(4-chlorobut-1-ynyl)benzene-1,3-dicarbaldehyde
CID 170468009
[4-(4-chlorobut-1-ynyl)phenyl]-trimethylsilane
CID 170467968
5-(5-fluoro-3-pyridinyl)pent-4-yn-1-amine
CID 106220016
1-(4-chlorobut-1-ynyl)-2,4,5-trimethylbenzene
CID 64985406

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-chlorobut-1-ynyl)pyridine?
The IUPAC name of 3-bromo-5-(4-chlorobut-1-ynyl)pyridine (CID 170468722) is 3-bromo-5-(4-chlorobut-1-ynyl)pyridine.
What is the SMILES notation for 3-bromo-5-(4-chlorobut-1-ynyl)pyridine?
The canonical SMILES for 3-bromo-5-(4-chlorobut-1-ynyl)pyridine is ClCCC#Cc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-(4-chlorobut-1-ynyl)pyridine?
The InChIKey is JNGFPEFMSSUMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN/c10-9-5-8(6-12-7-9)3-1-2-4-11/h5-7H,2,4H2.
What are the key properties of 3-bromo-5-(4-chlorobut-1-ynyl)pyridine?
3-bromo-5-(4-chlorobut-1-ynyl)pyridine has a molecular weight of 244.52 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-chlorobut-1-ynyl)pyridine is sourced from PubChem (CID 170468722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).