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
    4.8240   -0.6385    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552   -0.9584    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610   -0.0371    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    1.1895    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -0.2619    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1811    0.7197    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.5655   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -0.3478   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300   -0.5218   -1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    0.2667   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    1.1878    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.3392    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -1.6210    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -2.7173    0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.2993    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -1.4678    0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -0.6005   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    1.7376    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -0.9488   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527   -1.2515   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1134    0.1710   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943    1.8227    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    2.0736    1.3720 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