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
    2.7816    1.8866    1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449    1.5348    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    0.6821    0.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    0.2110   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    0.5552   -1.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -0.6656   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -1.1336   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -2.0296   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1823   -1.0343    1.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -1.3188    2.2832 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    1.6382    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    2.9787    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.3179    1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    2.4354   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    1.0451   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -0.8755   -2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1055   -2.6882   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514   -1.4673   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -2.6898    0.0416 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