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
    0.8288   -1.4096    4.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.6058    3.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815   -1.0509    2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -2.1404    2.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510   -0.2454    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.6622   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    0.0780   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    0.1331   -2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    0.8125   -3.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    1.4356   -3.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    1.3804   -2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089    0.7042   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    1.0664    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    2.0816    1.4572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.3376    5.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -2.4826    4.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8600   -1.0877    4.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -1.6409   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445   -0.3621   -2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    0.8361   -4.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    1.9667   -4.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    1.8769   -2.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138    0.6536   -0.6240 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