dimethyl (Z)-2,3-dibromobut-2-enedioate

C6H6Br2O4 — CID 14937089

IUPACdimethyl (Z)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)/C(Br)=C(/Br)C(=O)OC
InChIInChI=1S/C6H6Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h1-2H3/b4-3-
InChIKeyXMUOGQHVYZDUCF-ARJAWSKDSA-N
MW301.92 g/mol
LogP1.33
Rot. Bonds2

About dimethyl (Z)-2,3-dibromobut-2-enedioate

dimethyl (Z)-2,3-dibromobut-2-enedioate (PubChem CID 14937089) has the molecular formula C6H6Br2O4 and a molecular weight of 301.92 g/mol. Its IUPAC name is dimethyl (Z)-2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2,3-dibromobut-2-enedioate
PubChem CID14937089
Molecular FormulaC6H6Br2O4
Molecular Weight301.92 g/mol
Exact Mass299.86
IUPAC Namedimethyl (Z)-2,3-dibromobut-2-enedioate
SMILESCOC(=O)/C(Br)=C(/Br)C(=O)OC
InChIInChI=1S/C6H6Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h1-2H3/b4-3-
InChIKeyXMUOGQHVYZDUCF-ARJAWSKDSA-N
XLogP1.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.92
LogP ≤ 51.33
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 dimethyl (Z)-2,3-dibromobut-2-enedioate?
The IUPAC name of dimethyl (Z)-2,3-dibromobut-2-enedioate (CID 14937089) is dimethyl (Z)-2,3-dibromobut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2,3-dibromobut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2,3-dibromobut-2-enedioate is COC(=O)/C(Br)=C(/Br)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2,3-dibromobut-2-enedioate?
The InChIKey is XMUOGQHVYZDUCF-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H6Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h1-2H3/b4-3-.
What are the key properties of dimethyl (Z)-2,3-dibromobut-2-enedioate?
dimethyl (Z)-2,3-dibromobut-2-enedioate has a molecular weight of 301.92 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2,3-dibromobut-2-enedioate is sourced from PubChem (CID 14937089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).