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
   -2.4220   -2.6590    1.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -1.9058    0.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -1.0354    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -0.9698    1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4522   -0.2774   -0.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    0.5670   -1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.9688   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640    0.8437   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    1.2289   -0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    1.7704    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.9189    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    1.5146    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -0.4690   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -0.6319   -2.4319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -3.2378    1.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -2.0209    2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5731   -3.3582    1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7880    1.0612   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.4180   -2.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.1170   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    2.0936    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    2.3427    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    1.6473    1.0685 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