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
    3.7531   -0.5389   -2.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    0.5167   -2.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.3786   -1.8046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8523   -0.7144   -1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9849   -1.6662   -2.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -0.6849   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.3317    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    0.4341    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    0.0460    1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    0.1462    2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    0.6550    3.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.0627    3.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    0.9455    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -1.8376   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -2.7835   -0.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -0.1934   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -0.9296   -3.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -1.3910   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548    0.5850   -3.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    1.5157   -2.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    1.1696    0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -0.3484    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -0.1626    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613    0.7466    4.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    1.4586    4.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984    1.2586    2.6530 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