1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene

C14H8BrCl — CID 53375638

IUPAC1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene
SMILESClc1ccc(C#Cc2ccccc2Br)cc1
InChIInChI=1S/C14H8BrCl/c15-14-4-2-1-3-12(14)8-5-11-6-9-13(16)10-7-11/h1-4,6-7,9-10H
InChIKeyOSKVIIXNRQIMNF-UHFFFAOYSA-N
MW291.58 g/mol
LogP4.50
Rot. Bonds

About 1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene

1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene (PubChem CID 53375638) has the molecular formula C14H8BrCl and a molecular weight of 291.58 g/mol. Its IUPAC name is 1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene
PubChem CID53375638
Molecular FormulaC14H8BrCl
Molecular Weight291.58 g/mol
Exact Mass289.95
IUPAC Name1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene
SMILESClc1ccc(C#Cc2ccccc2Br)cc1
InChIInChI=1S/C14H8BrCl/c15-14-4-2-1-3-12(14)8-5-11-6-9-13(16)10-7-11/h1-4,6-7,9-10H
InChIKeyOSKVIIXNRQIMNF-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 348309
CID 348309
CID 609898
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CID 12939405
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CID 97372
CID 97372
CID 67988282
CID 67988282
CID 13614018
CID 13614018
CID 2756876
CID 2756876
CID 95197
CID 95197
CID 134938972
CID 134938972
CID 640390
CID 640390
CID 10613066
CID 10613066
CID 16218293
CID 16218293

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene?
The IUPAC name of 1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene (CID 53375638) is 1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene?
The canonical SMILES for 1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene is Clc1ccc(C#Cc2ccccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene?
The InChIKey is OSKVIIXNRQIMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl/c15-14-4-2-1-3-12(14)8-5-11-6-9-13(16)10-7-11/h1-4,6-7,9-10H.
What are the key properties of 1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene?
1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene has a molecular weight of 291.58 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(4-chlorophenyl)ethynyl]benzene is sourced from PubChem (CID 53375638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).