5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine

C14H10BrN — CID 132542048

IUPAC5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine
SMILESCc1ccc(C#Cc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H10BrN/c1-11-2-4-12(5-3-11)6-8-14-9-7-13(15)10-16-14/h2-5,7,9-10H,1H3
InChIKeyHIJKGFHXNOKEQZ-UHFFFAOYSA-N
MW272.15 g/mol
LogP3.55
Rot. Bonds

About 5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine

5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine (PubChem CID 132542048) has the molecular formula C14H10BrN and a molecular weight of 272.15 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine
PubChem CID132542048
Molecular FormulaC14H10BrN
Molecular Weight272.15 g/mol
Exact Mass271.00
IUPAC Name5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine
SMILESCc1ccc(C#Cc2ccc(Br)cn2)cc1
InChIInChI=1S/C14H10BrN/c1-11-2-4-12(5-3-11)6-8-14-9-7-13(15)10-16-14/h2-5,7,9-10H,1H3
InChIKeyHIJKGFHXNOKEQZ-UHFFFAOYSA-N
XLogP3.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4-methylphenyl)ethynyl]pyridine?
The IUPAC name of 5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine (CID 132542048) is 5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine.
What is the SMILES notation for 5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine?
The canonical SMILES for 5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine is Cc1ccc(C#Cc2ccc(Br)cn2)cc1.
What is the InChIKey of 5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine?
The InChIKey is HIJKGFHXNOKEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN/c1-11-2-4-12(5-3-11)6-8-14-9-7-13(15)10-16-14/h2-5,7,9-10H,1H3.
What are the key properties of 5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine?
5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine has a molecular weight of 272.15 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-methylphenyl)ethynyl]pyridine is sourced from PubChem (CID 132542048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).