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
    2.8207    1.4522    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    0.1050    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -0.4426    0.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    0.0869   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    1.1772   -0.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620   -0.5315   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    0.0061   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -0.6565   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -1.7904    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.7902    1.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    1.4911    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573    1.6835    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    2.2439    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -0.6207    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609    0.1622   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    0.9360   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -0.2041   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.7583   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642   -0.5499    0.5202 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