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
    2.7026    0.8649   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2447    1.0644   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855    0.4403   -0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.4181    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    0.9756    2.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.2462    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.8582    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018   -1.5155    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -0.2418    2.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.2183    3.3813 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.6324   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    0.9637   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -0.1722   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    0.5930    0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    2.1445   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -0.8782   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -2.1861    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   -0.7182    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -2.0622   -0.6652 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