Monomers

Ethyl 2-cyanocrotonate

Identifiers

IUPAC name
ethyl (E)-2-cyanobut-2-enoate
InchI
InChI=1S/C7H9NO2/c1-3-6(5-8)7(9)10-4-2/h3H,4H2,1-2H3/b6-3+
InchI Key
WIUDWAAJQVNSOH-ZZXKWVIFSA-N
SMILES
CCOC(=O)/C(=C/C)/C#N
Canonical SMILES
CCOC(=O)C(=CC)C#N
Isomeric SMILES
CCOC(=O)/C(=C/C)/C#N
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C7H9NO2
Heavy Atom Count
10
Molecular Weight
139.154
Exact Molecular Weight
139.0633
Valence Electrons
54
Radical Electrons
0
tPSA
50.09
MolLogP
1.0194
H Bond Acceptors
3
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

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.5057   -0.2245   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    0.6824    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    0.0792   -0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.7326    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    1.9678    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    0.3581    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475   -0.8693   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.2918   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    1.2186    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    1.9318    1.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -0.6017   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.0477    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    0.4431   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    1.6889   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    0.7770    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233   -1.6002   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -0.8755   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -0.9719    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609   -2.3969   -0.1937 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
  9 10  3  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers