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

C6H6Br2O4 — CID 11087957

IUPACdimethyl (E)-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-ONEGZZNKSA-N
MW301.92 g/mol
LogP1.33
Rot. Bonds2

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

dimethyl (E)-2,3-dibromobut-2-enedioate (PubChem CID 11087957) has the molecular formula C6H6Br2O4 and a molecular weight of 301.92 g/mol. Its IUPAC name is dimethyl (E)-2,3-dibromobut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2,3-dibromobut-2-enedioate
PubChem CID11087957
Molecular FormulaC6H6Br2O4
Molecular Weight301.92 g/mol
Exact Mass299.86
IUPAC Namedimethyl (E)-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-ONEGZZNKSA-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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Related Compounds

Dimethyl bromofumarate
CID 5271578
dimethyl (E)-2-bromobut-2-enedioate
CID 5271577
(Z)-2,3-Dibromo-2-butenedioic acid dimethyl ester
CID 14937089
diethyl (Z)-2,3-dibromobut-2-enedioate
CID 12279931
Dimethyl 2,3-dibromobut-2-enedioate
CID 71383936
methyl (E)-2,3-dibromobut-2-enoate
CID 157480196
e-alpha,beta-Dibromo-but-2-enedioic acid diethyl ester
CID 12279932
dipropyl (E)-2,3-dibromobut-2-enedioate
CID 10882856
ethyl (E)-2,3-dibromobut-2-enoate
CID 10901719
dimethyl (2Z,4Z)-2,3,4,5-tetrabromohexa-2,4-dienedioate
CID 15415433
Methyl 2,3,3-tribromoprop-2-enoate
CID 101282067
Dimethyl 2-bromobut-2-enedioate
CID 323402

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2,3-dibromobut-2-enedioate?
The IUPAC name of dimethyl (E)-2,3-dibromobut-2-enedioate (CID 11087957) is dimethyl (E)-2,3-dibromobut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2,3-dibromobut-2-enedioate?
The canonical SMILES for dimethyl (E)-2,3-dibromobut-2-enedioate is COC(=O)/C(Br)=C(\Br)C(=O)OC.
What is the InChIKey of dimethyl (E)-2,3-dibromobut-2-enedioate?
The InChIKey is XMUOGQHVYZDUCF-ONEGZZNKSA-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 (E)-2,3-dibromobut-2-enedioate?
dimethyl (E)-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 (E)-2,3-dibromobut-2-enedioate is sourced from PubChem (CID 11087957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).