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
    4.3448    0.0074   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620    1.0517   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883    0.5597   -0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    0.1661    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    1.1148    0.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -1.0813   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -1.4090   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8877   -0.5737    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -0.1363    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7851    0.7006    2.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328    1.0814    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    0.6672    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589   -0.1615   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.1319   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -2.9260   -1.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -0.8892   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    0.4995   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -0.2108   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    1.9429   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    1.3726    0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -2.4038   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -0.4586    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    1.0318    3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    1.7360    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801    0.9640   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.5135   -1.4427 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