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
    3.3328    3.0401   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    2.4189    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    1.1975    0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    1.1747    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    2.2553    0.1828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.0686    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -0.0986    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -1.0208    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -2.2092    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -2.9781    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464   -2.6669    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -1.4659   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -0.6976   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -1.3815    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -2.3907    0.3426 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    2.5914   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    2.6786   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558    4.1127   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    3.1001    1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    2.1153    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    1.0007    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9182   -2.5412    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -3.9157    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245   -3.2715    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7220   -1.2181   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    0.2391   -1.0766 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