3-bromo-4-methoxybut-3-en-2-one

C5H7BrO2 — CID 54475692

IUPAC3-bromo-4-methoxybut-3-en-2-one
SMILESCOC=C(Br)C(C)=O
InChIInChI=1S/C5H7BrO2/c1-4(7)5(6)3-8-2/h3H,1-2H3
InChIKeyXLKLSWJVKFKHAE-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.46
Rot. Bonds2

About 3-bromo-4-methoxybut-3-en-2-one

3-bromo-4-methoxybut-3-en-2-one (PubChem CID 54475692) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is 3-bromo-4-methoxybut-3-en-2-one.

Molecular Properties

Compound Name3-bromo-4-methoxybut-3-en-2-one
PubChem CID54475692
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Name3-bromo-4-methoxybut-3-en-2-one
SMILESCOC=C(Br)C(C)=O
InChIInChI=1S/C5H7BrO2/c1-4(7)5(6)3-8-2/h3H,1-2H3
InChIKeyXLKLSWJVKFKHAE-UHFFFAOYSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-bromo-4-methoxybut-3-en-2-one?
The IUPAC name of 3-bromo-4-methoxybut-3-en-2-one (CID 54475692) is 3-bromo-4-methoxybut-3-en-2-one.
What is the SMILES notation for 3-bromo-4-methoxybut-3-en-2-one?
The canonical SMILES for 3-bromo-4-methoxybut-3-en-2-one is COC=C(Br)C(C)=O.
What is the InChIKey of 3-bromo-4-methoxybut-3-en-2-one?
The InChIKey is XLKLSWJVKFKHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-4(7)5(6)3-8-2/h3H,1-2H3.
What are the key properties of 3-bromo-4-methoxybut-3-en-2-one?
3-bromo-4-methoxybut-3-en-2-one has a molecular weight of 179.01 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxybut-3-en-2-one is sourced from PubChem (CID 54475692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).