1,4-dibromo-1-chlorobuta-1,2-diene

C4H3Br2Cl — CID 23264232

IUPAC1,4-dibromo-1-chlorobuta-1,2-diene
SMILESClC(Br)=C=CCBr
InChIInChI=1S/C4H3Br2Cl/c5-3-1-2-4(6)7/h1H,3H2
InChIKeySKAIKXCQANTNDI-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.01
Rot. Bonds1

About 1,4-dibromo-1-chlorobuta-1,2-diene

1,4-dibromo-1-chlorobuta-1,2-diene (PubChem CID 23264232) has the molecular formula C4H3Br2Cl and a molecular weight of 246.33 g/mol. Its IUPAC name is 1,4-dibromo-1-chlorobuta-1,2-diene.

Molecular Properties

Compound Name1,4-dibromo-1-chlorobuta-1,2-diene
PubChem CID23264232
Molecular FormulaC4H3Br2Cl
Molecular Weight246.33 g/mol
Exact Mass243.83
IUPAC Name1,4-dibromo-1-chlorobuta-1,2-diene
SMILESClC(Br)=C=CCBr
InChIInChI=1S/C4H3Br2Cl/c5-3-1-2-4(6)7/h1H,3H2
InChIKeySKAIKXCQANTNDI-UHFFFAOYSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,4-dibromo-1-chlorobuta-1,2-diene 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 1,4-dibromo-1-chlorobuta-1,2-diene?
The IUPAC name of 1,4-dibromo-1-chlorobuta-1,2-diene (CID 23264232) is 1,4-dibromo-1-chlorobuta-1,2-diene.
What is the SMILES notation for 1,4-dibromo-1-chlorobuta-1,2-diene?
The canonical SMILES for 1,4-dibromo-1-chlorobuta-1,2-diene is ClC(Br)=C=CCBr.
What is the InChIKey of 1,4-dibromo-1-chlorobuta-1,2-diene?
The InChIKey is SKAIKXCQANTNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Br2Cl/c5-3-1-2-4(6)7/h1H,3H2.
What are the key properties of 1,4-dibromo-1-chlorobuta-1,2-diene?
1,4-dibromo-1-chlorobuta-1,2-diene has a molecular weight of 246.33 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-1-chlorobuta-1,2-diene is sourced from PubChem (CID 23264232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).