Monomers

2-Bromo-2-butenoic acid ethyl ester

Identifiers

IUPAC name
ethyl (Z)-2-bromobut-2-enoate
InchI
InChI=1S/C6H9BrO2/c1-3-5(7)6(8)9-4-2/h3H,4H2,1-2H3/b5-3-
InchI Key
YHGVZVYRHWZVKI-HYXAFXHYSA-N
SMILES
CCOC(=O)/C(=C/C)/Br
Canonical SMILES
CCOC(=O)C(=CC)Br
Isomeric SMILES
CCOC(=O)/C(=C/C)/Br
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C6H9BrO2
Heavy Atom Count
9
Molecular Weight
193.04
Exact Molecular Weight
191.9786
Valence Electrons
52
Radical Electrons
0
tPSA
26.3
MolLogP
1.8482
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.1071   -0.2912    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.0037   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -0.3184   -1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.2291   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    1.0786    0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -0.1679   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    0.3572    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051   -0.0185    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -1.4468   -1.6422 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -1.3269    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747    0.0469    0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6792    0.3775    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -0.5052   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    1.1096   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    1.0794    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6843   -0.8933   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676    0.8677   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.1815    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  8 18  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers