dimethyl 2-(bromomethyl)but-2-enedioate

C7H9BrO4 — CID 54512079

IUPACdimethyl 2-(bromomethyl)but-2-enedioate
SMILESCOC(=O)C=C(CBr)C(=O)OC
InChIInChI=1S/C7H9BrO4/c1-11-6(9)3-5(4-8)7(10)12-2/h3H,4H2,1-2H3
InChIKeyYJVJKHGQCFLAEB-UHFFFAOYSA-N
MW237.05 g/mol
LogP0.65
Rot. Bonds3

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

dimethyl 2-(bromomethyl)but-2-enedioate (PubChem CID 54512079) has the molecular formula C7H9BrO4 and a molecular weight of 237.05 g/mol. Its IUPAC name is dimethyl 2-(bromomethyl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-(bromomethyl)but-2-enedioate
PubChem CID54512079
Molecular FormulaC7H9BrO4
Molecular Weight237.05 g/mol
Exact Mass235.97
IUPAC Namedimethyl 2-(bromomethyl)but-2-enedioate
SMILESCOC(=O)C=C(CBr)C(=O)OC
InChIInChI=1S/C7H9BrO4/c1-11-6(9)3-5(4-8)7(10)12-2/h3H,4H2,1-2H3
InChIKeyYJVJKHGQCFLAEB-UHFFFAOYSA-N
XLogP0.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.05
LogP ≤ 50.65
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'}

Analyze dimethyl 2-(bromomethyl)but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(bromomethyl)but-2-enedioate?
The IUPAC name of dimethyl 2-(bromomethyl)but-2-enedioate (CID 54512079) is dimethyl 2-(bromomethyl)but-2-enedioate.
What is the SMILES notation for dimethyl 2-(bromomethyl)but-2-enedioate?
The canonical SMILES for dimethyl 2-(bromomethyl)but-2-enedioate is COC(=O)C=C(CBr)C(=O)OC.
What is the InChIKey of dimethyl 2-(bromomethyl)but-2-enedioate?
The InChIKey is YJVJKHGQCFLAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO4/c1-11-6(9)3-5(4-8)7(10)12-2/h3H,4H2,1-2H3.
What are the key properties of dimethyl 2-(bromomethyl)but-2-enedioate?
dimethyl 2-(bromomethyl)but-2-enedioate has a molecular weight of 237.05 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(bromomethyl)but-2-enedioate is sourced from PubChem (CID 54512079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).