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
   -4.5510   -0.2589    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809   -0.1220    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -0.4462    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204   -0.8531    2.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -0.3373    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    0.0906   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    0.2335   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -0.7505    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -0.6139   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492    0.4709   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434    1.4578   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.3301   -1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -0.6886    2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -0.9979    3.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535   -1.1334    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830   -0.3815   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9568    0.6605    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140    0.3531   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -1.6555    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -1.3794   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    0.5785   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    2.3112   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    2.1321   -1.3691 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