diethyl (Z)-2-bromobut-2-enedioate

C8H11BrO4 — CID 5358833

IUPACdiethyl (Z)-2-bromobut-2-enedioate
SMILESCCOC(=O)/C=C(\Br)C(=O)OCC
InChIInChI=1S/C8H11BrO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5H,3-4H2,1-2H3/b6-5-
InChIKeyMNMKHOONIYTDRL-WAYWQWQTSA-N
MW251.08 g/mol
LogP1.39
Rot. Bonds4

About diethyl (Z)-2-bromobut-2-enedioate

diethyl (Z)-2-bromobut-2-enedioate (PubChem CID 5358833) has the molecular formula C8H11BrO4 and a molecular weight of 251.08 g/mol. Its IUPAC name is diethyl (Z)-2-bromobut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-bromobut-2-enedioate
PubChem CID5358833
Molecular FormulaC8H11BrO4
Molecular Weight251.08 g/mol
Exact Mass249.98
IUPAC Namediethyl (Z)-2-bromobut-2-enedioate
SMILESCCOC(=O)/C=C(\Br)C(=O)OCC
InChIInChI=1S/C8H11BrO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5H,3-4H2,1-2H3/b6-5-
InChIKeyMNMKHOONIYTDRL-WAYWQWQTSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 51.39
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

Diethyl fumarate
CID 638144
Diethyl Maleate
CID 5271566
Dimethyl bromofumarate
CID 5271578
Diethyl 2-butenedioate
CID 12201
3-Bromofuran-2(5H)-one
CID 3018648
dimethyl (E)-2-bromobut-2-enedioate
CID 5271577
Methyl 2-bromo-2-butenoate
CID 6372571
Methyl-2-bromo-2-butenoate
CID 87208
2-Bromo-2-butenoic acid ethyl ester
CID 5466635
(e)-Methyl-2-bromobutenoate
CID 5880407
diethyl (2E,4E,6E)-4,5-dibromoocta-2,4,6-trienedioate
CID 5471322
dibutyl (Z)-2-bromobut-2-enedioate
CID 5358835

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-bromobut-2-enedioate?
The IUPAC name of diethyl (Z)-2-bromobut-2-enedioate (CID 5358833) is diethyl (Z)-2-bromobut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-bromobut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-bromobut-2-enedioate is CCOC(=O)/C=C(\Br)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-bromobut-2-enedioate?
The InChIKey is MNMKHOONIYTDRL-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H11BrO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h5H,3-4H2,1-2H3/b6-5-.
What are the key properties of diethyl (Z)-2-bromobut-2-enedioate?
diethyl (Z)-2-bromobut-2-enedioate has a molecular weight of 251.08 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-bromobut-2-enedioate is sourced from PubChem (CID 5358833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).