1-bromo-3-chloro-5-(2-ethynylphenyl)benzene

C14H8BrCl — CID 170457562

IUPAC1-bromo-3-chloro-5-(2-ethynylphenyl)benzene
SMILESC#Cc1ccccc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H8BrCl/c1-2-10-5-3-4-6-14(10)11-7-12(15)9-13(16)8-11/h1,3-9H
InChIKeyGOYMLJOHZKYFBZ-UHFFFAOYSA-N
MW291.58 g/mol
LogP4.75
Rot. Bonds1

About 1-bromo-3-chloro-5-(2-ethynylphenyl)benzene

1-bromo-3-chloro-5-(2-ethynylphenyl)benzene (PubChem CID 170457562) has the molecular formula C14H8BrCl and a molecular weight of 291.58 g/mol. Its IUPAC name is 1-bromo-3-chloro-5-(2-ethynylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-5-(2-ethynylphenyl)benzene
PubChem CID170457562
Molecular FormulaC14H8BrCl
Molecular Weight291.58 g/mol
Exact Mass289.95
IUPAC Name1-bromo-3-chloro-5-(2-ethynylphenyl)benzene
SMILESC#Cc1ccccc1-c1cc(Cl)cc(Br)c1
InChIInChI=1S/C14H8BrCl/c1-2-10-5-3-4-6-14(10)11-7-12(15)9-13(16)8-11/h1,3-9H
InChIKeyGOYMLJOHZKYFBZ-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.58
LogP ≤ 54.75
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-5-(2-ethynylphenyl)benzene 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-5-(2-ethynylphenyl)benzene?
The IUPAC name of 1-bromo-3-chloro-5-(2-ethynylphenyl)benzene (CID 170457562) is 1-bromo-3-chloro-5-(2-ethynylphenyl)benzene.
What is the SMILES notation for 1-bromo-3-chloro-5-(2-ethynylphenyl)benzene?
The canonical SMILES for 1-bromo-3-chloro-5-(2-ethynylphenyl)benzene is C#Cc1ccccc1-c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-bromo-3-chloro-5-(2-ethynylphenyl)benzene?
The InChIKey is GOYMLJOHZKYFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl/c1-2-10-5-3-4-6-14(10)11-7-12(15)9-13(16)8-11/h1,3-9H.
What are the key properties of 1-bromo-3-chloro-5-(2-ethynylphenyl)benzene?
1-bromo-3-chloro-5-(2-ethynylphenyl)benzene has a molecular weight of 291.58 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-5-(2-ethynylphenyl)benzene is sourced from PubChem (CID 170457562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).