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
    3.0498    0.3495   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2412   -0.8229    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -0.6608    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.3263    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    1.0930    1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951    0.4684    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -0.3175   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033   -0.1147   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    1.8886    1.5682 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    0.1927    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.3677   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    1.3176    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -1.6857   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -1.1065    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -1.1073   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -0.9109   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -0.1495    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583    0.8720   -0.7118 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