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
    1.4889    0.1816   -3.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -0.2478   -2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    0.2742   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542   -0.0312   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263   -0.7731   -0.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    0.4839    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516    0.1909    2.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -0.6706    2.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    1.3290    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.0139    1.6781 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -0.5594   -3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    0.1399   -4.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272    1.1619   -3.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5353    0.0467   -2.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.3568   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    0.5864    3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -0.2512    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -1.6943    1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -0.8242    2.9790 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