Monomers

Methyl benzylidenecyanoacetate

Identifiers

IUPAC name
methyl 2-cyano-3-phenylprop-2-enoate
InchI
InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3
InchI Key
XLNFLJOWTRDNCX-UHFFFAOYSA-N
SMILES
COC(=O)C(=Cc1ccccc1)C#N
Canonical SMILES
COC(=O)C(=CC1=CC=CC=C1)C#N
Isomeric SMILES
COC(=O)C(=CC1=CC=CC=C1)C#N
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C11H9NO2
Heavy Atom Count
14
Molecular Weight
187.198
Exact Molecular Weight
187.0633
Valence Electrons
70
Radical Electrons
0
tPSA
50.09
MolLogP
1.7666
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

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.1636    1.9756    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    0.7590    0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956   -0.4541    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -0.4033    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.6874    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -1.7934   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -0.7472   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    0.2224   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577    1.2149   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    1.1989   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    0.2220    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9388   -0.7374    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -2.9077    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -3.8876    0.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    1.8170    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    2.6014   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.5782    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.8356   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    0.2266   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    1.9794   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114    1.9363   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    0.2216    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566   -1.4997    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  3  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers