1,3,4-tribromobut-3-en-2-one

C4H3Br3O — CID 74051970

IUPAC1,3,4-tribromobut-3-en-2-one
SMILESO=C(CBr)C(Br)=CBr
InChIInChI=1S/C4H3Br3O/c5-1-3(7)4(8)2-6/h1H,2H2
InChIKeyARCXGYKRXLSYCC-UHFFFAOYSA-N
MW306.78 g/mol
LogP2.58
Rot. Bonds2

About 1,3,4-tribromobut-3-en-2-one

1,3,4-tribromobut-3-en-2-one (PubChem CID 74051970) has the molecular formula C4H3Br3O and a molecular weight of 306.78 g/mol. Its IUPAC name is 1,3,4-tribromobut-3-en-2-one.

Molecular Properties

Compound Name1,3,4-tribromobut-3-en-2-one
PubChem CID74051970
Molecular FormulaC4H3Br3O
Molecular Weight306.78 g/mol
Exact Mass303.77
IUPAC Name1,3,4-tribromobut-3-en-2-one
SMILESO=C(CBr)C(Br)=CBr
InChIInChI=1S/C4H3Br3O/c5-1-3(7)4(8)2-6/h1H,2H2
InChIKeyARCXGYKRXLSYCC-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.58
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-tribromobut-3-en-2-one?
The IUPAC name of 1,3,4-tribromobut-3-en-2-one (CID 74051970) is 1,3,4-tribromobut-3-en-2-one.
What is the SMILES notation for 1,3,4-tribromobut-3-en-2-one?
The canonical SMILES for 1,3,4-tribromobut-3-en-2-one is O=C(CBr)C(Br)=CBr.
What is the InChIKey of 1,3,4-tribromobut-3-en-2-one?
The InChIKey is ARCXGYKRXLSYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Br3O/c5-1-3(7)4(8)2-6/h1H,2H2.
What are the key properties of 1,3,4-tribromobut-3-en-2-one?
1,3,4-tribromobut-3-en-2-one has a molecular weight of 306.78 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-tribromobut-3-en-2-one is sourced from PubChem (CID 74051970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).