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
    2.9200   -0.3361   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -0.0046   -1.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -0.2204   -0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556    0.0396    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.4588   -0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.1688    1.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.0728    2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    0.5745    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.6576    2.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.0495    3.5135 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    0.1257   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    0.1116   -2.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.4116   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -0.6765   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    1.0573   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.0793    3.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5342    1.5823    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -0.1193    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    0.7011    1.5076 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