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
    4.8004    0.0189    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588   -0.1231   -0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.1259    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480    0.4775    1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.0063    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.2435    0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.1025    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -0.5970    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835   -0.7101    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454   -0.1115   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    0.5827   -1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    0.7052   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609   -0.4408   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -0.8066   -2.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.0150    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1924    0.9930   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.8495   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.5442    1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683   -1.0486    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -1.2593    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9446   -0.1933   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    1.0651   -2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    1.2727   -1.3784 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