3-(4-bromobut-1-ynyl)-2,5-dichloropyridine

C9H6BrCl2N — CID 170465817

IUPAC3-(4-bromobut-1-ynyl)-2,5-dichloropyridine
SMILESClc1cnc(Cl)c(C#CCCBr)c1
InChIInChI=1S/C9H6BrCl2N/c10-4-2-1-3-7-5-8(11)6-13-9(7)12/h5-6H,2,4H2
InChIKeyWISKYMFRWMBTGA-UHFFFAOYSA-N
MW278.96 g/mol
LogP3.52
Rot. Bonds1

About 3-(4-bromobut-1-ynyl)-2,5-dichloropyridine

3-(4-bromobut-1-ynyl)-2,5-dichloropyridine (PubChem CID 170465817) has the molecular formula C9H6BrCl2N and a molecular weight of 278.96 g/mol. Its IUPAC name is 3-(4-bromobut-1-ynyl)-2,5-dichloropyridine.

Molecular Properties

Compound Name3-(4-bromobut-1-ynyl)-2,5-dichloropyridine
PubChem CID170465817
Molecular FormulaC9H6BrCl2N
Molecular Weight278.96 g/mol
Exact Mass276.91
IUPAC Name3-(4-bromobut-1-ynyl)-2,5-dichloropyridine
SMILESClc1cnc(Cl)c(C#CCCBr)c1
InChIInChI=1S/C9H6BrCl2N/c10-4-2-1-3-7-5-8(11)6-13-9(7)12/h5-6H,2,4H2
InChIKeyWISKYMFRWMBTGA-UHFFFAOYSA-N
XLogP3.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.96
LogP ≤ 53.52
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-chloro-5-fluoropyridine
CID 170465819
3-(4-bromobut-1-ynyl)-2-chloropyridine
CID 170465544
2-(4-bromobut-1-ynyl)-5-chloro-3-nitropyridine
CID 170466433
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432
5-(4-bromobut-1-ynyl)-2-chloro-4-methyl-3-nitropyridine
CID 170466692
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
2-(4-bromobut-1-ynyl)-4-chlorobenzoic acid
CID 170466342
4-(2-chloro-5-fluoro-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170464044
[2-(4-bromobut-1-ynyl)-5-chlorophenyl]methanol
CID 170465951
4-(4-bromobut-1-ynyl)-2-fluoro-5-methylpyridine
CID 170467159
3-(5-amino-2-chloro-3-pyridinyl)prop-2-yne-1-thiol
CID 169486175
3-(4-bromobut-1-ynyl)-4-chloroaniline
CID 170465757

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-ynyl)-2,5-dichloropyridine?
The IUPAC name of 3-(4-bromobut-1-ynyl)-2,5-dichloropyridine (CID 170465817) is 3-(4-bromobut-1-ynyl)-2,5-dichloropyridine.
What is the SMILES notation for 3-(4-bromobut-1-ynyl)-2,5-dichloropyridine?
The canonical SMILES for 3-(4-bromobut-1-ynyl)-2,5-dichloropyridine is Clc1cnc(Cl)c(C#CCCBr)c1.
What is the InChIKey of 3-(4-bromobut-1-ynyl)-2,5-dichloropyridine?
The InChIKey is WISKYMFRWMBTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrCl2N/c10-4-2-1-3-7-5-8(11)6-13-9(7)12/h5-6H,2,4H2.
What are the key properties of 3-(4-bromobut-1-ynyl)-2,5-dichloropyridine?
3-(4-bromobut-1-ynyl)-2,5-dichloropyridine has a molecular weight of 278.96 g/mol, XLogP of 3.52, 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)-2,5-dichloropyridine is sourced from PubChem (CID 170465817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).