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
    0.7316    0.8751   -4.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044    1.1131   -3.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    0.0583   -2.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -1.0978   -3.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    0.2926   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836   -0.7006   -0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.5932    1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    0.3693    1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856    0.4126    3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -0.4780    3.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -1.4440    3.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -1.4889    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    1.6459   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    2.7596   -0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -0.1423   -5.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    1.0906   -5.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    1.6415   -5.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -1.7174   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    1.0893    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    1.1871    3.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -0.4405    4.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -2.1523    3.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -2.2800    1.1652 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