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
   -4.2871   -0.2475   -1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9383   -0.1488   -1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.4026   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -0.7487    0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -0.2949    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    0.0629   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    0.1920   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -0.3215   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -0.2030   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    0.4406    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9192    0.9600    1.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.8450    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -0.6209    1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.8812    2.5437 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2716   -0.4033   -3.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041   -1.1029   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    0.7248   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    0.3049   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120   -0.8373   -2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.5994   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    0.5570    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    1.4707    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.2539    1.4527 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