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
    3.1223   -0.7581    1.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.2121    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -0.0237    0.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.0403    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -1.1679   -0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691    1.1956   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    1.1251   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924   -0.1410   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730    2.4878    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    3.5328    0.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.4946    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4009    0.2299    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -0.7024    2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -1.8134    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -1.8711    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449    2.0505   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    0.0424   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -0.6598    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -0.7796   -1.6931 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