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
    1.5979   -4.0866    2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -3.0558    1.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -2.0841    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.1809    0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.9476    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -0.1842   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    1.0023   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    1.3160   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    2.4920   -2.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2867    3.4325   -1.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    3.1463   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    1.9813    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -0.5844    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.2428    1.9060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -3.6425    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -4.8885    2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8902   -4.4061    1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4115   -0.4908   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    0.5873   -2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772    2.6829   -3.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596    4.3929   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    3.9150    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798    1.8457    1.1338 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