dimethyl 2-(2-bromoethyl)but-2-enedioate

C8H11BrO4 — CID 54368553

IUPACdimethyl 2-(2-bromoethyl)but-2-enedioate
SMILESCOC(=O)C=C(CCBr)C(=O)OC
InChIInChI=1S/C8H11BrO4/c1-12-7(10)5-6(3-4-9)8(11)13-2/h5H,3-4H2,1-2H3
InChIKeyURNDOVFWUSGYJY-UHFFFAOYSA-N
MW251.08 g/mol
LogP1.04
Rot. Bonds4

About dimethyl 2-(2-bromoethyl)but-2-enedioate

dimethyl 2-(2-bromoethyl)but-2-enedioate (PubChem CID 54368553) has the molecular formula C8H11BrO4 and a molecular weight of 251.08 g/mol. Its IUPAC name is dimethyl 2-(2-bromoethyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(2-bromoethyl)but-2-enedioate
PubChem CID54368553
Molecular FormulaC8H11BrO4
Molecular Weight251.08 g/mol
Exact Mass249.98
IUPAC Namedimethyl 2-(2-bromoethyl)but-2-enedioate
SMILESCOC(=O)C=C(CCBr)C(=O)OC
InChIInChI=1S/C8H11BrO4/c1-12-7(10)5-6(3-4-9)8(11)13-2/h5H,3-4H2,1-2H3
InChIKeyURNDOVFWUSGYJY-UHFFFAOYSA-N
XLogP1.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl 2-(2-bromoethyl)but-2-enedioate?
The IUPAC name of dimethyl 2-(2-bromoethyl)but-2-enedioate (CID 54368553) is dimethyl 2-(2-bromoethyl)but-2-enedioate.
What is the SMILES notation for dimethyl 2-(2-bromoethyl)but-2-enedioate?
The canonical SMILES for dimethyl 2-(2-bromoethyl)but-2-enedioate is COC(=O)C=C(CCBr)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-bromoethyl)but-2-enedioate?
The InChIKey is URNDOVFWUSGYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO4/c1-12-7(10)5-6(3-4-9)8(11)13-2/h5H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-(2-bromoethyl)but-2-enedioate?
dimethyl 2-(2-bromoethyl)but-2-enedioate has a molecular weight of 251.08 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromoethyl)but-2-enedioate is sourced from PubChem (CID 54368553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).