methyl 4-bromobut-2-enoate

C5H7BrO2 — CID 14229

IUPACmethyl 4-bromobut-2-enoate
SMILESCOC(=O)C=CCBr
InChIInChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3
InChIKeyRWIKCBHOVNDESJ-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.11
Rot. Bonds2

About methyl 4-bromobut-2-enoate

methyl 4-bromobut-2-enoate (PubChem CID 14229) has the molecular formula C5H7BrO2 and a molecular weight of 179.01 g/mol. Its IUPAC name is methyl 4-bromobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-bromobut-2-enoate
PubChem CID14229
Molecular FormulaC5H7BrO2
Molecular Weight179.01 g/mol
Exact Mass177.96
IUPAC Namemethyl 4-bromobut-2-enoate
SMILESCOC(=O)C=CCBr
InChIInChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3
InChIKeyRWIKCBHOVNDESJ-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 4-bromobut-2-enoate?
The IUPAC name of methyl 4-bromobut-2-enoate (CID 14229) is methyl 4-bromobut-2-enoate.
What is the SMILES notation for methyl 4-bromobut-2-enoate?
The canonical SMILES for methyl 4-bromobut-2-enoate is COC(=O)C=CCBr.
What is the InChIKey of methyl 4-bromobut-2-enoate?
The InChIKey is RWIKCBHOVNDESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3.
What are the key properties of methyl 4-bromobut-2-enoate?
methyl 4-bromobut-2-enoate has a molecular weight of 179.01 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromobut-2-enoate is sourced from PubChem (CID 14229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).