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
   -4.4962    0.7319    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    0.6097    0.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -0.5917   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -1.5291   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -0.7446   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    0.2626    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    0.2507    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -0.3181   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -0.3441   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    0.2195    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939    0.7865    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    0.8047    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.9984   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0512   -3.0127   -0.8659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9748    0.0450   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445    0.6379    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6776    1.8108   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039    1.2015    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -0.7526   -1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.7773   -1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    0.2080    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    1.2452    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.2549    2.0814 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