1-bromo-4-(2-bromoethynyl)benzene

C8H4Br2 — CID 12527808

IUPAC1-bromo-4-(2-bromoethynyl)benzene
SMILESBrC#Cc1ccc(Br)cc1
InChIInChI=1S/C8H4Br2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H
InChIKeyQRFLWWBDRWVAAF-UHFFFAOYSA-N
MW259.93 g/mol
LogP3.15
Rot. Bonds

About 1-bromo-4-(2-bromoethynyl)benzene

1-bromo-4-(2-bromoethynyl)benzene (PubChem CID 12527808) has the molecular formula C8H4Br2 and a molecular weight of 259.93 g/mol. Its IUPAC name is 1-bromo-4-(2-bromoethynyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-bromoethynyl)benzene
PubChem CID12527808
Molecular FormulaC8H4Br2
Molecular Weight259.93 g/mol
Exact Mass257.87
IUPAC Name1-bromo-4-(2-bromoethynyl)benzene
SMILESBrC#Cc1ccc(Br)cc1
InChIInChI=1S/C8H4Br2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H
InChIKeyQRFLWWBDRWVAAF-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.93
LogP ≤ 53.15
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-(2-bromoethynyl)benzene?
The IUPAC name of 1-bromo-4-(2-bromoethynyl)benzene (CID 12527808) is 1-bromo-4-(2-bromoethynyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-bromoethynyl)benzene?
The canonical SMILES for 1-bromo-4-(2-bromoethynyl)benzene is BrC#Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-bromoethynyl)benzene?
The InChIKey is QRFLWWBDRWVAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H.
What are the key properties of 1-bromo-4-(2-bromoethynyl)benzene?
1-bromo-4-(2-bromoethynyl)benzene has a molecular weight of 259.93 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-bromoethynyl)benzene is sourced from PubChem (CID 12527808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).