1-bromo-3-chlorobut-2-ene

C4H6BrCl — CID 53428087

IUPAC1-bromo-3-chlorobut-2-ene
SMILESCC(Cl)=CCBr
InChIInChI=1S/C4H6BrCl/c1-4(6)2-3-5/h2H,3H2,1H3
InChIKeyFMVAGJFXZXHXHY-UHFFFAOYSA-N
MW169.45 g/mol
LogP2.52
Rot. Bonds1

About 1-bromo-3-chlorobut-2-ene

1-bromo-3-chlorobut-2-ene (PubChem CID 53428087) has the molecular formula C4H6BrCl and a molecular weight of 169.45 g/mol. Its IUPAC name is 1-bromo-3-chlorobut-2-ene.

Molecular Properties

Compound Name1-bromo-3-chlorobut-2-ene
PubChem CID53428087
Molecular FormulaC4H6BrCl
Molecular Weight169.45 g/mol
Exact Mass167.93
IUPAC Name1-bromo-3-chlorobut-2-ene
SMILESCC(Cl)=CCBr
InChIInChI=1S/C4H6BrCl/c1-4(6)2-3-5/h2H,3H2,1H3
InChIKeyFMVAGJFXZXHXHY-UHFFFAOYSA-N
XLogP2.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chlorobut-2-ene?
The IUPAC name of 1-bromo-3-chlorobut-2-ene (CID 53428087) is 1-bromo-3-chlorobut-2-ene.
What is the SMILES notation for 1-bromo-3-chlorobut-2-ene?
The canonical SMILES for 1-bromo-3-chlorobut-2-ene is CC(Cl)=CCBr.
What is the InChIKey of 1-bromo-3-chlorobut-2-ene?
The InChIKey is FMVAGJFXZXHXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrCl/c1-4(6)2-3-5/h2H,3H2,1H3.
What are the key properties of 1-bromo-3-chlorobut-2-ene?
1-bromo-3-chlorobut-2-ene has a molecular weight of 169.45 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chlorobut-2-ene is sourced from PubChem (CID 53428087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).