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
    1.1095   -1.3828    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -1.1080    1.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -1.8806   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7313   -2.9231    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -1.5944   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.5392   -1.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    0.5482   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.9214   -1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    1.9802   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4323    2.7264    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    2.3464    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    1.2888   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901   -2.5639   -2.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3970   -3.3623   -3.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.6590    2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -1.1927    3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -2.3956    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -0.4476   -2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    0.3483   -1.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    2.3085   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    3.5615    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5924    2.9230    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721    1.0966   -0.1918 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