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
    1.8267    0.2063    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -0.2506    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -0.0731   -0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -0.4456   -1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135   -0.9377   -2.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9420   -0.2998   -2.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    0.2115   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    0.6699   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -0.7172   -3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -1.0436   -4.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    0.3598    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    1.1196    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -0.5970    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    0.3895   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1594   -1.3040    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997    0.2927   -2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256   -0.2056    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173    1.1897    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    1.4353    0.1294 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