5-bromo-2-(2-pyridin-2-ylethynyl)quinoline

C16H9BrN2 — CID 71563078

IUPAC5-bromo-2-(2-pyridin-2-ylethynyl)quinoline
SMILESBrc1cccc2nc(C#Cc3ccccn3)ccc12
InChIInChI=1S/C16H9BrN2/c17-15-5-3-6-16-14(15)10-9-13(19-16)8-7-12-4-1-2-11-18-12/h1-6,9-11H
InChIKeyQUNXIQXRXOIXOR-UHFFFAOYSA-N
MW309.17 g/mol
LogP3.79
Rot. Bonds

About 5-bromo-2-(2-pyridin-2-ylethynyl)quinoline

5-bromo-2-(2-pyridin-2-ylethynyl)quinoline (PubChem CID 71563078) has the molecular formula C16H9BrN2 and a molecular weight of 309.17 g/mol. Its IUPAC name is 5-bromo-2-(2-pyridin-2-ylethynyl)quinoline.

Molecular Properties

Compound Name5-bromo-2-(2-pyridin-2-ylethynyl)quinoline
PubChem CID71563078
Molecular FormulaC16H9BrN2
Molecular Weight309.17 g/mol
Exact Mass307.99
IUPAC Name5-bromo-2-(2-pyridin-2-ylethynyl)quinoline
SMILESBrc1cccc2nc(C#Cc3ccccn3)ccc12
InChIInChI=1S/C16H9BrN2/c17-15-5-3-6-16-14(15)10-9-13(19-16)8-7-12-4-1-2-11-18-12/h1-6,9-11H
InChIKeyQUNXIQXRXOIXOR-UHFFFAOYSA-N
XLogP3.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-pyridin-2-ylethynyl)quinoline?
The IUPAC name of 5-bromo-2-(2-pyridin-2-ylethynyl)quinoline (CID 71563078) is 5-bromo-2-(2-pyridin-2-ylethynyl)quinoline.
What is the SMILES notation for 5-bromo-2-(2-pyridin-2-ylethynyl)quinoline?
The canonical SMILES for 5-bromo-2-(2-pyridin-2-ylethynyl)quinoline is Brc1cccc2nc(C#Cc3ccccn3)ccc12.
What is the InChIKey of 5-bromo-2-(2-pyridin-2-ylethynyl)quinoline?
The InChIKey is QUNXIQXRXOIXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2/c17-15-5-3-6-16-14(15)10-9-13(19-16)8-7-12-4-1-2-11-18-12/h1-6,9-11H.
What are the key properties of 5-bromo-2-(2-pyridin-2-ylethynyl)quinoline?
5-bromo-2-(2-pyridin-2-ylethynyl)quinoline has a molecular weight of 309.17 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-pyridin-2-ylethynyl)quinoline is sourced from PubChem (CID 71563078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).