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
    1.9498    2.0786   -2.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    0.8650   -2.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    0.4300   -1.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    1.1946   -0.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491   -0.8321   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -1.3516    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -0.8161    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664    0.4255    1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690    0.8612    2.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970    0.0759    2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -1.1654    1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183   -1.5960    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -1.5995   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -2.1892   -1.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.7955   -3.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    2.7948   -2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    2.5013   -3.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -2.3442    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    1.0527    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233    1.8554    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    0.3862    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -1.8339    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -2.5887    0.6477 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