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
    0.3612   -2.6465    2.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567   -2.1338    1.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -1.1283    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.7978    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -0.6479   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.3014   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589    0.8766   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    0.6740   -2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0132    1.3022   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    2.0839   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    2.3030    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    1.6854    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -1.2079   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.6677   -0.3494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -1.8388    2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -3.5385    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652   -2.8248    3.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.6759   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    0.0332   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    1.1512   -2.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.5675   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639    2.9401    0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    1.8377    0.9017 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