5-bromo-2-(2-pyridin-3-ylethynyl)pyridine

C12H7BrN2 — CID 89485429

IUPAC5-bromo-2-(2-pyridin-3-ylethynyl)pyridine
SMILESBrc1ccc(C#Cc2cccnc2)nc1
InChIInChI=1S/C12H7BrN2/c13-11-4-6-12(15-9-11)5-3-10-2-1-7-14-8-10/h1-2,4,6-9H
InChIKeyHKCGMUFURVWGRH-UHFFFAOYSA-N
MW259.11 g/mol
LogP2.64
Rot. Bonds

About 5-bromo-2-(2-pyridin-3-ylethynyl)pyridine

5-bromo-2-(2-pyridin-3-ylethynyl)pyridine (PubChem CID 89485429) has the molecular formula C12H7BrN2 and a molecular weight of 259.11 g/mol. Its IUPAC name is 5-bromo-2-(2-pyridin-3-ylethynyl)pyridine.

Molecular Properties

Compound Name5-bromo-2-(2-pyridin-3-ylethynyl)pyridine
PubChem CID89485429
Molecular FormulaC12H7BrN2
Molecular Weight259.11 g/mol
Exact Mass257.98
IUPAC Name5-bromo-2-(2-pyridin-3-ylethynyl)pyridine
SMILESBrc1ccc(C#Cc2cccnc2)nc1
InChIInChI=1S/C12H7BrN2/c13-11-4-6-12(15-9-11)5-3-10-2-1-7-14-8-10/h1-2,4,6-9H
InChIKeyHKCGMUFURVWGRH-UHFFFAOYSA-N
XLogP2.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.11
LogP ≤ 52.64
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-3-ylethynyl)pyridine?
The IUPAC name of 5-bromo-2-(2-pyridin-3-ylethynyl)pyridine (CID 89485429) is 5-bromo-2-(2-pyridin-3-ylethynyl)pyridine.
What is the SMILES notation for 5-bromo-2-(2-pyridin-3-ylethynyl)pyridine?
The canonical SMILES for 5-bromo-2-(2-pyridin-3-ylethynyl)pyridine is Brc1ccc(C#Cc2cccnc2)nc1.
What is the InChIKey of 5-bromo-2-(2-pyridin-3-ylethynyl)pyridine?
The InChIKey is HKCGMUFURVWGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2/c13-11-4-6-12(15-9-11)5-3-10-2-1-7-14-8-10/h1-2,4,6-9H.
What are the key properties of 5-bromo-2-(2-pyridin-3-ylethynyl)pyridine?
5-bromo-2-(2-pyridin-3-ylethynyl)pyridine has a molecular weight of 259.11 g/mol, XLogP of 2.64, 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-3-ylethynyl)pyridine is sourced from PubChem (CID 89485429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).