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
   -2.4588    0.9840    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -0.0403    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.1550    0.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -0.5328   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -0.7640   -1.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -0.6526   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.4177   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -0.0082    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.1740   -3.1034 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    1.6808   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    1.5360    1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    0.4037   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -1.0173    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    0.3181    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3168   -0.5183   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    0.9471    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    0.1984    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -0.7879    1.4540 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