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
    2.2199   -0.2886    2.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -1.5420    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.3098    1.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.4242    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    0.1131   -0.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -0.0140   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    0.8382   -1.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    1.3469   -2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.4860   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969   -0.9092    0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.3435    2.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.2263    3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423    0.6078    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -2.4081    2.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509   -1.7238    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    1.1354   -1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.8820   -3.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702    1.0355   -1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    2.4409   -2.4657 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