methyl (E)-2,3-dibromobut-2-enoate

C5H6Br2O2 — CID 157480196

IUPACmethyl (E)-2,3-dibromobut-2-enoate
SMILESCOC(=O)/C(Br)=C(/C)Br
InChIInChI=1S/C5H6Br2O2/c1-3(6)4(7)5(8)9-2/h1-2H3/b4-3+
InChIKeyPGRISBCVFSOMLK-ONEGZZNKSA-N
MW257.91 g/mol
LogP2.18
Rot. Bonds1

About methyl (E)-2,3-dibromobut-2-enoate

methyl (E)-2,3-dibromobut-2-enoate (PubChem CID 157480196) has the molecular formula C5H6Br2O2 and a molecular weight of 257.91 g/mol. Its IUPAC name is methyl (E)-2,3-dibromobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2,3-dibromobut-2-enoate
PubChem CID157480196
Molecular FormulaC5H6Br2O2
Molecular Weight257.91 g/mol
Exact Mass255.87
IUPAC Namemethyl (E)-2,3-dibromobut-2-enoate
SMILESCOC(=O)/C(Br)=C(/C)Br
InChIInChI=1S/C5H6Br2O2/c1-3(6)4(7)5(8)9-2/h1-2H3/b4-3+
InChIKeyPGRISBCVFSOMLK-ONEGZZNKSA-N
XLogP2.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.91
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl (E)-2,3-dibromobut-2-enoate?
The IUPAC name of methyl (E)-2,3-dibromobut-2-enoate (CID 157480196) is methyl (E)-2,3-dibromobut-2-enoate.
What is the SMILES notation for methyl (E)-2,3-dibromobut-2-enoate?
The canonical SMILES for methyl (E)-2,3-dibromobut-2-enoate is COC(=O)/C(Br)=C(/C)Br.
What is the InChIKey of methyl (E)-2,3-dibromobut-2-enoate?
The InChIKey is PGRISBCVFSOMLK-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H6Br2O2/c1-3(6)4(7)5(8)9-2/h1-2H3/b4-3+.
What are the key properties of methyl (E)-2,3-dibromobut-2-enoate?
methyl (E)-2,3-dibromobut-2-enoate has a molecular weight of 257.91 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,3-dibromobut-2-enoate is sourced from PubChem (CID 157480196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).