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
    4.4646   -1.4130    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -0.5833   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.4564   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.2505   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    0.7439   -2.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    0.4231   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.1057    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875   -0.0259    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748    1.1555    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020    1.2387    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3585    0.1337    1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -1.0612    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -1.1267    0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    1.1459   -1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    1.7258   -2.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840   -0.7912    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -2.0399    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -2.0783    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    0.4102   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0867   -1.0653   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -0.6591    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844    2.0595   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    2.1880    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4232    0.2022    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2157   -1.9548    1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459   -2.0730    1.0331 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