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
   -2.3454   -1.0312   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -1.7454   -1.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.0483   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    0.1737   -1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -1.8192    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -1.2645    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709    0.1543    1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    1.1003    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    2.4460    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    2.7918    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.8904    1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    0.5735    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3489   -3.2514    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -4.4348    0.1624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -0.3692   -3.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -1.6995   -3.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.4306   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.9705    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    0.8244    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    3.2125    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    3.8472    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    2.2063    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -0.1559    1.0895 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