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
    2.8032   -1.3862    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -0.8777    0.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421   -1.2214   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -1.9883   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -0.8248   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.0746   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079    0.5468   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    0.0014    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    0.6691    2.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344    2.0635    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    2.6659    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.9421   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -1.2780   -3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -1.6144   -4.3366 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -2.4617    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -1.4837    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -0.8487    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    0.1260   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -1.1148    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    0.2382    3.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    2.6098    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    3.7596    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    2.4176   -1.1222 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