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
    4.6238    0.6560   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.3094    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -0.0317   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    1.2466   -0.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -0.5847    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -1.3140    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1852   -0.7472    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    0.2383   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    0.6629   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    0.0746    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -0.9305    1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -1.3018    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.8780    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    1.9300    1.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    0.5767    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    0.4514   -1.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405    1.6850   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2371   -2.2683    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    0.6468   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368    1.4273   -1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7701    0.4269    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -1.3502    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -2.0628    2.0815 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