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
    4.3899    0.6057    1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.3918    0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.6766   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.1223   -1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.4561   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -0.0130    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   -0.2775    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -1.3987    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105   -1.7200    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -0.8440    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    0.2853   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980    0.5621   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    0.7606   -1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657    1.0229   -2.9950 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.8536    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -0.3464    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    1.3744    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -0.2335    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -2.0923    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4306   -2.6039    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9260   -1.0184    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9932    0.9928   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.4439   -0.8494 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