3-bromobut-2-enoic acid

C4H5BrO2 — CID 53439552

IUPAC3-bromobut-2-enoic acid
SMILESCC(Br)=CC(=O)O
InChIInChI=1S/C4H5BrO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)
InChIKeyJFQJADVATLPJRF-UHFFFAOYSA-N
MW164.99 g/mol
LogP1.37
Rot. Bonds1

About 3-bromobut-2-enoic acid

3-bromobut-2-enoic acid (PubChem CID 53439552) has the molecular formula C4H5BrO2 and a molecular weight of 164.99 g/mol. Its IUPAC name is 3-bromobut-2-enoic acid.

Molecular Properties

Compound Name3-bromobut-2-enoic acid
PubChem CID53439552
Molecular FormulaC4H5BrO2
Molecular Weight164.99 g/mol
Exact Mass163.95
IUPAC Name3-bromobut-2-enoic acid
SMILESCC(Br)=CC(=O)O
InChIInChI=1S/C4H5BrO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7)
InChIKeyJFQJADVATLPJRF-UHFFFAOYSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
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 ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 12471975
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Frequently Asked Questions

What is the IUPAC name of 3-bromobut-2-enoic acid?
The IUPAC name of 3-bromobut-2-enoic acid (CID 53439552) is 3-bromobut-2-enoic acid.
What is the SMILES notation for 3-bromobut-2-enoic acid?
The canonical SMILES for 3-bromobut-2-enoic acid is CC(Br)=CC(=O)O.
What is the InChIKey of 3-bromobut-2-enoic acid?
The InChIKey is JFQJADVATLPJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrO2/c1-3(5)2-4(6)7/h2H,1H3,(H,6,7).
What are the key properties of 3-bromobut-2-enoic acid?
3-bromobut-2-enoic acid has a molecular weight of 164.99 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobut-2-enoic acid is sourced from PubChem (CID 53439552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).