1,4-dibromo-2-chlorobut-2-ene

C4H5Br2Cl — CID 71358114

IUPAC1,4-dibromo-2-chlorobut-2-ene
SMILESClC(=CCBr)CBr
InChIInChI=1S/C4H5Br2Cl/c5-2-1-4(7)3-6/h1H,2-3H2
InChIKeyAMEHIPCTFDJMAK-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.90
Rot. Bonds2

About 1,4-dibromo-2-chlorobut-2-ene

1,4-dibromo-2-chlorobut-2-ene (PubChem CID 71358114) has the molecular formula C4H5Br2Cl and a molecular weight of 248.34 g/mol. Its IUPAC name is 1,4-dibromo-2-chlorobut-2-ene.

Molecular Properties

Compound Name1,4-dibromo-2-chlorobut-2-ene
PubChem CID71358114
Molecular FormulaC4H5Br2Cl
Molecular Weight248.34 g/mol
Exact Mass245.84
IUPAC Name1,4-dibromo-2-chlorobut-2-ene
SMILESClC(=CCBr)CBr
InChIInChI=1S/C4H5Br2Cl/c5-2-1-4(7)3-6/h1H,2-3H2
InChIKeyAMEHIPCTFDJMAK-UHFFFAOYSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 41075
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CID 129650993
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CID 12352585
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CID 53428087
CID 53428087
CID 88770912
CID 88770912
CID 173409525
CID 173409525
CID 23264232
CID 23264232
CID 133682039
CID 133682039

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2-chlorobut-2-ene?
The IUPAC name of 1,4-dibromo-2-chlorobut-2-ene (CID 71358114) is 1,4-dibromo-2-chlorobut-2-ene.
What is the SMILES notation for 1,4-dibromo-2-chlorobut-2-ene?
The canonical SMILES for 1,4-dibromo-2-chlorobut-2-ene is ClC(=CCBr)CBr.
What is the InChIKey of 1,4-dibromo-2-chlorobut-2-ene?
The InChIKey is AMEHIPCTFDJMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br2Cl/c5-2-1-4(7)3-6/h1H,2-3H2.
What are the key properties of 1,4-dibromo-2-chlorobut-2-ene?
1,4-dibromo-2-chlorobut-2-ene has a molecular weight of 248.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2-chlorobut-2-ene is sourced from PubChem (CID 71358114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).