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
   -1.4836    2.6715    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    2.3940    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    1.1328    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0892    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.0753    1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.3518    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -1.2831   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -2.5453   -1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189   -2.5504    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0606   -3.5980    1.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    1.9335    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    3.6980    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    2.6946    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    3.1228   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    2.7117    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -0.3414   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -2.3870   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -3.3353   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -2.8021   -2.4539 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