Monomers

Benzylidenecyanoacetic acid ethyl ester

Identifiers

IUPAC name
ethyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C12H11NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3
InchI Key
KCDAMWRCUXGACP-UHFFFAOYSA-N
SMILES
CCOC(=O)C(=Cc1ccccc1)C#N
Canonical SMILES
CCOC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
CCOC(=O)C(=CC1=CC=CC=C1)C#N
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C12H11NO2
Heavy Atom Count
15
Molecular Weight
201.225
Exact Molecular Weight
201.079
Valence Electrons
76
Radical Electrons
0
tPSA
50.09
MolLogP
2.1567
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1

MOL File


     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
    4.5966    0.7084    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    0.8510    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011   -0.3039    0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0332   -0.3132    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    0.7138   -0.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -1.4724    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.5753    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -0.5967   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    0.6439    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.5551   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.2522   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -0.0046   -1.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -0.9103   -1.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -2.5969    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -3.4944    1.6653 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    1.4756    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -0.2710    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    0.8481    1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    1.6824    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    1.0650   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5609   -2.5389    0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6010    0.9631    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591    2.5443    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247    1.9643   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605   -0.2993   -2.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -1.8901   -1.7664 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  3  0
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers