2-bromo-3,3-dichlorobut-1-ene

C4H5BrCl2 — CID 12836192

IUPAC2-bromo-3,3-dichlorobut-1-ene
SMILESC=C(Br)C(C)(Cl)Cl
InChIInChI=1S/C4H5BrCl2/c1-3(5)4(2,6)7/h1H2,2H3
InChIKeyLUVLCWKRGSKAOE-UHFFFAOYSA-N
MW203.89 g/mol
LogP3.09
Rot. Bonds1

About 2-bromo-3,3-dichlorobut-1-ene

2-bromo-3,3-dichlorobut-1-ene (PubChem CID 12836192) has the molecular formula C4H5BrCl2 and a molecular weight of 203.89 g/mol. Its IUPAC name is 2-bromo-3,3-dichlorobut-1-ene.

Molecular Properties

Compound Name2-bromo-3,3-dichlorobut-1-ene
PubChem CID12836192
Molecular FormulaC4H5BrCl2
Molecular Weight203.89 g/mol
Exact Mass201.90
IUPAC Name2-bromo-3,3-dichlorobut-1-ene
SMILESC=C(Br)C(C)(Cl)Cl
InChIInChI=1S/C4H5BrCl2/c1-3(5)4(2,6)7/h1H2,2H3
InChIKeyLUVLCWKRGSKAOE-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.89
LogP ≤ 53.09
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 2-bromo-3,3-dichlorobut-1-ene?
The IUPAC name of 2-bromo-3,3-dichlorobut-1-ene (CID 12836192) is 2-bromo-3,3-dichlorobut-1-ene.
What is the SMILES notation for 2-bromo-3,3-dichlorobut-1-ene?
The canonical SMILES for 2-bromo-3,3-dichlorobut-1-ene is C=C(Br)C(C)(Cl)Cl.
What is the InChIKey of 2-bromo-3,3-dichlorobut-1-ene?
The InChIKey is LUVLCWKRGSKAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrCl2/c1-3(5)4(2,6)7/h1H2,2H3.
What are the key properties of 2-bromo-3,3-dichlorobut-1-ene?
2-bromo-3,3-dichlorobut-1-ene has a molecular weight of 203.89 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3-dichlorobut-1-ene is sourced from PubChem (CID 12836192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).