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

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
    2.7391   -1.3045   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -1.8917    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -1.2480    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.6505    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -1.2996    1.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    0.5447    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    0.9354    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    2.1439    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    1.3915   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518    2.0384   -1.5261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -2.1163   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107   -0.8208   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780   -0.5004   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.9625   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -2.1101    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.3495    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8673    2.8571    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    2.7212   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    1.9227    0.1296 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