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
    3.0527    0.0163    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -1.2000    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -1.1672    0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -0.1566    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    0.7685    1.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -0.1392    0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0685    0.8588    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860    0.8705    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -1.5487   -0.9931 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.6910   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -0.3258   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    0.5832    1.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.3128    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597   -2.1409    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    1.6611    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    1.4837    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315   -0.1925    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    1.2507   -1.0165 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