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
    4.5113    0.0539    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0011    0.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    0.2773   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    0.5485   -1.9381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    0.2453   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004   -0.0344    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.1023    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -1.2345    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -1.3000    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163   -0.2857    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    0.8287    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.9189   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.5516   -2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    0.7803   -3.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788    0.8220    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725   -0.9617    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.2979   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -0.2494    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -2.0318    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -2.1829    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -0.3669    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007    1.6378   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    1.7865   -0.5249 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