3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride

C13H9Cl2N — CID 67048219

IUPAC3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
SMILESCl.Clc1cccc(C#Cc2cccnc2)c1
InChIInChI=1S/C13H8ClN.ClH/c14-13-5-1-3-11(9-13)6-7-12-4-2-8-15-10-12;/h1-5,8-10H;1H
InChIKeyOXAPSTLCNXBYKX-UHFFFAOYSA-N
MW250.13 g/mol
LogP3.56
Rot. Bonds

About 3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride

3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride (PubChem CID 67048219) has the molecular formula C13H9Cl2N and a molecular weight of 250.13 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
PubChem CID67048219
Molecular FormulaC13H9Cl2N
Molecular Weight250.13 g/mol
Exact Mass249.01
IUPAC Name3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
SMILESCl.Clc1cccc(C#Cc2cccnc2)c1
InChIInChI=1S/C13H8ClN.ClH/c14-13-5-1-3-11(9-13)6-7-12-4-2-8-15-10-12;/h1-5,8-10H;1H
InChIKeyOXAPSTLCNXBYKX-UHFFFAOYSA-N
XLogP3.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 53.56
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 3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride?
The IUPAC name of 3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride (CID 67048219) is 3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride.
What is the SMILES notation for 3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride?
The canonical SMILES for 3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride is Cl.Clc1cccc(C#Cc2cccnc2)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride?
The InChIKey is OXAPSTLCNXBYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN.ClH/c14-13-5-1-3-11(9-13)6-7-12-4-2-8-15-10-12;/h1-5,8-10H;1H.
What are the key properties of 3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride?
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride has a molecular weight of 250.13 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride is sourced from PubChem (CID 67048219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).