1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene

C15H9BrCl2 — CID 134273122

IUPAC1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene
SMILESCc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1Br
InChIInChI=1S/C15H9BrCl2/c1-10-2-5-13(17)8-11(10)3-4-12-9-14(18)6-7-15(12)16/h2,5-9H,1H3
InChIKeyZDDDOTGAXCRXST-UHFFFAOYSA-N
MW340.05 g/mol
LogP5.46
Rot. Bonds

About 1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene

1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene (PubChem CID 134273122) has the molecular formula C15H9BrCl2 and a molecular weight of 340.05 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene
PubChem CID134273122
Molecular FormulaC15H9BrCl2
Molecular Weight340.05 g/mol
Exact Mass337.93
IUPAC Name1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene
SMILESCc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1Br
InChIInChI=1S/C15H9BrCl2/c1-10-2-5-13(17)8-11(10)3-4-12-9-14(18)6-7-15(12)16/h2,5-9H,1H3
InChIKeyZDDDOTGAXCRXST-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.05
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene (CID 134273122) is 1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene is Cc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1Br.
What is the InChIKey of 1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene?
The InChIKey is ZDDDOTGAXCRXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2/c1-10-2-5-13(17)8-11(10)3-4-12-9-14(18)6-7-15(12)16/h2,5-9H,1H3.
What are the key properties of 1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene?
1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene has a molecular weight of 340.05 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-[2-(5-chloro-2-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 134273122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).