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
    2.8832   -0.1676   -1.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -0.5797   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -0.2161   -0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -0.4810    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674   -1.0639    1.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203   -0.0745    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    0.5359   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114    0.9574    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -0.3705    2.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.5907    3.1952 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    0.5203   -1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.2712   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -1.0635   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -0.0585    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174   -1.6839   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    0.7441   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    1.1780    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7777    0.2216   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292    1.9214   -0.5147 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