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
   -3.1766    0.7896   -3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    0.7755   -2.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7795   -0.3906   -2.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -0.1436   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.1538   -0.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   -1.1213   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -1.3921    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -0.5241    1.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835    0.4670    2.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    1.2214    3.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    0.9471    3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.0839    2.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -0.8850    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -2.5553   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -3.7019   -1.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    1.3383   -4.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -0.1710   -4.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0719    1.4988   -3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    1.3207   -3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    1.5624   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -2.4925    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    0.7770    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    2.0453    3.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    1.5595    4.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.3215    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -1.6736    1.2499 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