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
   -3.4230   -1.0440    2.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -0.8164    1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4723    0.1935    2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    0.9370    3.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    0.4321    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -0.3115    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.1046   -0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -0.1750   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -0.0051   -3.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    0.2454   -3.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    0.3135   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.1451   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    1.5328    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    2.4523    1.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -0.2165    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -1.1234    3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452   -1.9665    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -1.1330   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761   -0.3744   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -0.0693   -4.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748    0.3804   -3.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.5105   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445    0.1972    0.4087 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