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
    3.9492    0.4791   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429    0.2546   -0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -0.9661   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -1.7741   -0.1514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -1.0782    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -1.1743    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -0.0855    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.6307   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    1.6134   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    1.8871    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    1.1690    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.1749    1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510   -2.8632    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -3.9991    0.6285 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803   -0.4701   -1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    1.1641   -2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468    0.8465   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -2.0605    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    0.4298   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    2.2036   -1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481    2.6605   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761    1.3594    1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0996   -0.4016    2.2257 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