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
   -2.9204   -0.0433    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    0.9730    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    0.6298    0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -0.1368   -0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -0.5391   -1.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -0.4584   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0503   -0.0141   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -0.3778   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -1.5329   -2.5685 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    0.1374    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -1.0907    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -0.0342    2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    1.6932    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    1.6183    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.6076    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -1.2640   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.4931   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -0.6612    0.1838 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