1,3,4-tribromo-1-chlorobut-3-en-2-one

C4H2Br3ClO — CID 74051968

IUPAC1,3,4-tribromo-1-chlorobut-3-en-2-one
SMILESO=C(C(Br)=CBr)C(Cl)Br
InChIInChI=1S/C4H2Br3ClO/c5-1-2(6)3(9)4(7)8/h1,4H
InChIKeyUQCVAWUJHGLVKU-UHFFFAOYSA-N
MW341.22 g/mol
LogP3.15
Rot. Bonds2

About 1,3,4-tribromo-1-chlorobut-3-en-2-one

1,3,4-tribromo-1-chlorobut-3-en-2-one (PubChem CID 74051968) has the molecular formula C4H2Br3ClO and a molecular weight of 341.22 g/mol. Its IUPAC name is 1,3,4-tribromo-1-chlorobut-3-en-2-one.

Molecular Properties

Compound Name1,3,4-tribromo-1-chlorobut-3-en-2-one
PubChem CID74051968
Molecular FormulaC4H2Br3ClO
Molecular Weight341.22 g/mol
Exact Mass337.73
IUPAC Name1,3,4-tribromo-1-chlorobut-3-en-2-one
SMILESO=C(C(Br)=CBr)C(Cl)Br
InChIInChI=1S/C4H2Br3ClO/c5-1-2(6)3(9)4(7)8/h1,4H
InChIKeyUQCVAWUJHGLVKU-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4-tribromo-1-chlorobut-3-en-2-one?
The IUPAC name of 1,3,4-tribromo-1-chlorobut-3-en-2-one (CID 74051968) is 1,3,4-tribromo-1-chlorobut-3-en-2-one.
What is the SMILES notation for 1,3,4-tribromo-1-chlorobut-3-en-2-one?
The canonical SMILES for 1,3,4-tribromo-1-chlorobut-3-en-2-one is O=C(C(Br)=CBr)C(Cl)Br.
What is the InChIKey of 1,3,4-tribromo-1-chlorobut-3-en-2-one?
The InChIKey is UQCVAWUJHGLVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Br3ClO/c5-1-2(6)3(9)4(7)8/h1,4H.
What are the key properties of 1,3,4-tribromo-1-chlorobut-3-en-2-one?
1,3,4-tribromo-1-chlorobut-3-en-2-one has a molecular weight of 341.22 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-tribromo-1-chlorobut-3-en-2-one is sourced from PubChem (CID 74051968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).