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
    3.3906   -0.9049   -2.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -0.6033   -1.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -0.6865   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -1.0302   -0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411   -0.3724    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -0.0180   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    0.3094    0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    1.4145    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225    1.7135    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302    0.9198    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   -0.1612    2.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.4800    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.4277    1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -0.4897    2.8708 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -0.6138   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -1.9641   -3.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -0.2140   -3.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    0.0298   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    2.0012   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    2.5751    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    1.1631    2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -0.8070    3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.3535    1.8064 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