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
    3.6706    1.4905   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    0.1752   -0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -0.0211   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    0.9529    0.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -1.3192   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -1.5541   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -0.6608   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -0.9427    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -0.1614    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3460    0.9591    0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    1.2472   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    0.4518   -0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -2.4199   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -3.2904   -0.9599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    2.1532   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    1.7190    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    1.6480   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -2.6248   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237   -1.8210    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -0.4336    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996    1.5580    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    2.1325   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    0.7614   -1.6344 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