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
    3.9794   -0.5447   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    0.3392    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.2457    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -0.6827   -0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.1976    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826    1.2080    0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084    0.3068    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.0533    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -1.8563   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -1.2739   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    0.0917   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    0.8907   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    2.2118    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    3.0452    2.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664   -1.5743   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -0.4333   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -0.3236   -0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196    2.0304    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6179   -1.5491    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1693   -2.9417   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839   -1.8584   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276    0.5644   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    1.9600   -0.6235 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