1-bromo-3-chloro-2-ethynylbenzene

C8H4BrCl — CID 130505867

IUPAC1-bromo-3-chloro-2-ethynylbenzene
SMILESC#Cc1c(Cl)cccc1Br
InChIInChI=1S/C8H4BrCl/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H
InChIKeyFQSKQVHWYUQPHX-UHFFFAOYSA-N
MW215.48 g/mol
LogP3.08
Rot. Bonds

About 1-bromo-3-chloro-2-ethynylbenzene

1-bromo-3-chloro-2-ethynylbenzene (PubChem CID 130505867) has the molecular formula C8H4BrCl and a molecular weight of 215.48 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-ethynylbenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-ethynylbenzene
PubChem CID130505867
Molecular FormulaC8H4BrCl
Molecular Weight215.48 g/mol
Exact Mass213.92
IUPAC Name1-bromo-3-chloro-2-ethynylbenzene
SMILESC#Cc1c(Cl)cccc1Br
InChIInChI=1S/C8H4BrCl/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H
InChIKeyFQSKQVHWYUQPHX-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-3-chloro-2-ethynylbenzene 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-bromo-3-chloro-2-ethynylbenzene?
The IUPAC name of 1-bromo-3-chloro-2-ethynylbenzene (CID 130505867) is 1-bromo-3-chloro-2-ethynylbenzene.
What is the SMILES notation for 1-bromo-3-chloro-2-ethynylbenzene?
The canonical SMILES for 1-bromo-3-chloro-2-ethynylbenzene is C#Cc1c(Cl)cccc1Br.
What is the InChIKey of 1-bromo-3-chloro-2-ethynylbenzene?
The InChIKey is FQSKQVHWYUQPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H.
What are the key properties of 1-bromo-3-chloro-2-ethynylbenzene?
1-bromo-3-chloro-2-ethynylbenzene has a molecular weight of 215.48 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-ethynylbenzene is sourced from PubChem (CID 130505867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).