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
    2.4989   -2.5148   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -1.4004   -0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -0.7024   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -1.1503   -0.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    0.4216    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.0879    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    0.8906    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    0.6924    2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    0.5596    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492    0.6298    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    0.8285   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    0.9596   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0069    1.0418    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    1.5795    1.2438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -3.4407   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374   -2.6595   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -2.3453   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392    1.9237    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    0.6354    3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800    0.4057    2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    0.5341    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496    0.8836   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629    1.1395   -1.0794 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