1,4-bis(2-bromoethynyl)benzene

C10H4Br2 — CID 11055182

IUPAC1,4-bis(2-bromoethynyl)benzene
SMILESBrC#Cc1ccc(C#CBr)cc1
InChIInChI=1S/C10H4Br2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H
InChIKeyAWHVEBRRCSBVJI-UHFFFAOYSA-N
MW283.95 g/mol
LogP3.09
Rot. Bonds

About 1,4-bis(2-bromoethynyl)benzene

1,4-bis(2-bromoethynyl)benzene (PubChem CID 11055182) has the molecular formula C10H4Br2 and a molecular weight of 283.95 g/mol. Its IUPAC name is 1,4-bis(2-bromoethynyl)benzene.

Molecular Properties

Compound Name1,4-bis(2-bromoethynyl)benzene
PubChem CID11055182
Molecular FormulaC10H4Br2
Molecular Weight283.95 g/mol
Exact Mass281.87
IUPAC Name1,4-bis(2-bromoethynyl)benzene
SMILESBrC#Cc1ccc(C#CBr)cc1
InChIInChI=1S/C10H4Br2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H
InChIKeyAWHVEBRRCSBVJI-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.95
LogP ≤ 53.09
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 1,4-bis(2-bromoethynyl)benzene?
The IUPAC name of 1,4-bis(2-bromoethynyl)benzene (CID 11055182) is 1,4-bis(2-bromoethynyl)benzene.
What is the SMILES notation for 1,4-bis(2-bromoethynyl)benzene?
The canonical SMILES for 1,4-bis(2-bromoethynyl)benzene is BrC#Cc1ccc(C#CBr)cc1.
What is the InChIKey of 1,4-bis(2-bromoethynyl)benzene?
The InChIKey is AWHVEBRRCSBVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Br2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H.
What are the key properties of 1,4-bis(2-bromoethynyl)benzene?
1,4-bis(2-bromoethynyl)benzene has a molecular weight of 283.95 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-bromoethynyl)benzene is sourced from PubChem (CID 11055182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).