(E)-3-bromo-4-hydroxybut-3-en-2-one

C4H5BrO2 — CID 44631418

IUPAC(E)-3-bromo-4-hydroxybut-3-en-2-one
SMILESCC(=O)/C(Br)=C\O
InChIInChI=1S/C4H5BrO2/c1-3(7)4(5)2-6/h2,6H,1H3/b4-2+
InChIKeyRXXQKTSOBMGARS-DUXPYHPUSA-N
MW164.99 g/mol
LogP1.37
Rot. Bonds1

About (E)-3-bromo-4-hydroxybut-3-en-2-one

(E)-3-bromo-4-hydroxybut-3-en-2-one (PubChem CID 44631418) has the molecular formula C4H5BrO2 and a molecular weight of 164.99 g/mol. Its IUPAC name is (E)-3-bromo-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-3-bromo-4-hydroxybut-3-en-2-one
PubChem CID44631418
Molecular FormulaC4H5BrO2
Molecular Weight164.99 g/mol
Exact Mass163.95
IUPAC Name(E)-3-bromo-4-hydroxybut-3-en-2-one
SMILESCC(=O)/C(Br)=C\O
InChIInChI=1S/C4H5BrO2/c1-3(7)4(5)2-6/h2,6H,1H3/b4-2+
InChIKeyRXXQKTSOBMGARS-DUXPYHPUSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.99
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-bromo-4-hydroxybut-3-en-2-one?
The IUPAC name of (E)-3-bromo-4-hydroxybut-3-en-2-one (CID 44631418) is (E)-3-bromo-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-3-bromo-4-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-3-bromo-4-hydroxybut-3-en-2-one is CC(=O)/C(Br)=C\O.
What is the InChIKey of (E)-3-bromo-4-hydroxybut-3-en-2-one?
The InChIKey is RXXQKTSOBMGARS-DUXPYHPUSA-N. The full InChI is InChI=1S/C4H5BrO2/c1-3(7)4(5)2-6/h2,6H,1H3/b4-2+.
What are the key properties of (E)-3-bromo-4-hydroxybut-3-en-2-one?
(E)-3-bromo-4-hydroxybut-3-en-2-one has a molecular weight of 164.99 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-bromo-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 44631418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).