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
   -3.2327   -0.0079   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -0.7126   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300   -0.8982   -0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896    0.1323   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.3046   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -0.0954   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    0.9180    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7544    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -1.4139    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -2.4738    0.1593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    1.0585   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.1174   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -0.5732    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834   -1.7392   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.1845   -2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    1.9183    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -0.0986    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    0.5605   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    1.6681    1.2662 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