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
    4.5239    1.0496    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -0.2098    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -0.2421    1.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -0.4799   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332   -0.6590   -1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.5444   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -0.5325   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548   -0.4718   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277   -1.5394   -0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1011   -1.4033   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650   -0.1587   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8740    0.9132   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.7543   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    0.8481    0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    1.7284    1.3636 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856    1.4015    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    1.8865    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7939    0.9184   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -1.1187    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217   -0.1566    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -0.6385    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -2.5356   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -2.2232   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536   -0.0365   -0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    1.8775   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500    1.5727   -1.2667 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