1-chloro-2-(2-phenylethynyl)benzene

C14H9Cl — CID 25116

IUPAC1-chloro-2-(2-phenylethynyl)benzene
SMILESClc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C14H9Cl/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H
InChIKeyIUGPZGPRLHJZAW-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.74
Rot. Bonds

About 1-chloro-2-(2-phenylethynyl)benzene

1-chloro-2-(2-phenylethynyl)benzene (PubChem CID 25116) has the molecular formula C14H9Cl and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-chloro-2-(2-phenylethynyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(2-phenylethynyl)benzene
PubChem CID25116
Molecular FormulaC14H9Cl
Molecular Weight212.68 g/mol
Exact Mass212.04
IUPAC Name1-chloro-2-(2-phenylethynyl)benzene
SMILESClc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C14H9Cl/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H
InChIKeyIUGPZGPRLHJZAW-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-chloro-2-(2-phenylethynyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-phenylethynyl)benzene?
The IUPAC name of 1-chloro-2-(2-phenylethynyl)benzene (CID 25116) is 1-chloro-2-(2-phenylethynyl)benzene.
What is the SMILES notation for 1-chloro-2-(2-phenylethynyl)benzene?
The canonical SMILES for 1-chloro-2-(2-phenylethynyl)benzene is Clc1ccccc1C#Cc1ccccc1.
What is the InChIKey of 1-chloro-2-(2-phenylethynyl)benzene?
The InChIKey is IUGPZGPRLHJZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H.
What are the key properties of 1-chloro-2-(2-phenylethynyl)benzene?
1-chloro-2-(2-phenylethynyl)benzene has a molecular weight of 212.68 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-phenylethynyl)benzene is sourced from PubChem (CID 25116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).