dimethyl (E)-2-bromobut-2-enedioate

C6H7BrO4 — CID 5271577

IUPACdimethyl (E)-2-bromobut-2-enedioate
SMILESCOC(=O)/C=C(/Br)C(=O)OC
InChIInChI=1S/C6H7BrO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3/b4-3+
InChIKeyYFHHDQFGPGNXRZ-ONEGZZNKSA-N
MW223.02 g/mol
LogP0.61
Rot. Bonds2

About dimethyl (E)-2-bromobut-2-enedioate

dimethyl (E)-2-bromobut-2-enedioate (PubChem CID 5271577) has the molecular formula C6H7BrO4 and a molecular weight of 223.02 g/mol. Its IUPAC name is dimethyl (E)-2-bromobut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-bromobut-2-enedioate
PubChem CID5271577
Molecular FormulaC6H7BrO4
Molecular Weight223.02 g/mol
Exact Mass221.95
IUPAC Namedimethyl (E)-2-bromobut-2-enedioate
SMILESCOC(=O)/C=C(/Br)C(=O)OC
InChIInChI=1S/C6H7BrO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3/b4-3+
InChIKeyYFHHDQFGPGNXRZ-ONEGZZNKSA-N
XLogP0.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.02
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-bromobut-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 (E)-2-bromobut-2-enedioate?
The IUPAC name of dimethyl (E)-2-bromobut-2-enedioate (CID 5271577) is dimethyl (E)-2-bromobut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-bromobut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-bromobut-2-enedioate is COC(=O)/C=C(/Br)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-bromobut-2-enedioate?
The InChIKey is YFHHDQFGPGNXRZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7BrO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3/b4-3+.
What are the key properties of dimethyl (E)-2-bromobut-2-enedioate?
dimethyl (E)-2-bromobut-2-enedioate has a molecular weight of 223.02 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-bromobut-2-enedioate is sourced from PubChem (CID 5271577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).