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
    4.5147    0.0390    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    0.0550    0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -1.0078   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231   -1.9717   -0.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -1.0156   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328   -0.0667    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    0.2417    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566    0.0703   -1.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2240    0.4202   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    0.9491   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912    1.1471    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    0.7929    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -1.9222   -1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -2.6449   -2.0886 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.9513    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.7900    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.5368   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    0.8078    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.3376   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    0.3088   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286    1.2450   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    1.5823    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.9315    2.1235 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