diethyl 2,3-dibromobut-2-enedioate

C8H10Br2O4 — CID 85437372

IUPACdiethyl 2,3-dibromobut-2-enedioate
SMILESCCOC(=O)C(Br)=C(Br)C(=O)OCC
InChIInChI=1S/C8H10Br2O4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h3-4H2,1-2H3
InChIKeyIZZAGCRROFSPJP-UHFFFAOYSA-N
MW329.97 g/mol
LogP2.11
Rot. Bonds4

About diethyl 2,3-dibromobut-2-enedioate

diethyl 2,3-dibromobut-2-enedioate (PubChem CID 85437372) has the molecular formula C8H10Br2O4 and a molecular weight of 329.97 g/mol. Its IUPAC name is diethyl 2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Namediethyl 2,3-dibromobut-2-enedioate
PubChem CID85437372
Molecular FormulaC8H10Br2O4
Molecular Weight329.97 g/mol
Exact Mass327.89
IUPAC Namediethyl 2,3-dibromobut-2-enedioate
SMILESCCOC(=O)C(Br)=C(Br)C(=O)OCC
InChIInChI=1S/C8H10Br2O4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h3-4H2,1-2H3
InChIKeyIZZAGCRROFSPJP-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.97
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-dibromobut-2-enedioate?
The IUPAC name of diethyl 2,3-dibromobut-2-enedioate (CID 85437372) is diethyl 2,3-dibromobut-2-enedioate.
What is the SMILES notation for diethyl 2,3-dibromobut-2-enedioate?
The canonical SMILES for diethyl 2,3-dibromobut-2-enedioate is CCOC(=O)C(Br)=C(Br)C(=O)OCC.
What is the InChIKey of diethyl 2,3-dibromobut-2-enedioate?
The InChIKey is IZZAGCRROFSPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br2O4/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h3-4H2,1-2H3.
What are the key properties of diethyl 2,3-dibromobut-2-enedioate?
diethyl 2,3-dibromobut-2-enedioate has a molecular weight of 329.97 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-dibromobut-2-enedioate is sourced from PubChem (CID 85437372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).