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
    4.5873    0.6047    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.9064    0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930    0.0545    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706   -0.9957    1.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.3803    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.4045    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -0.3889   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.4086   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429   -1.4669   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -0.5106   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683    0.5078   -1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    0.5624   -1.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1069    1.6328   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    2.5647   -1.2451 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709    1.4187    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    0.5462    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068   -0.3781    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -1.3285    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -2.1981    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392   -2.2637   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9184   -0.5284   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3490    1.3199   -2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    1.3732   -1.6009 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