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
   -4.7606    0.3476   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    0.6517   -0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -0.1670   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806   -1.1288   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    0.1564   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -0.6395   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.4344   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.1403    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.0719    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730   -0.0241    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -0.3214   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -0.5274   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599    1.2777    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    2.1981    1.3485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    1.3273   -0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -0.3081    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8168   -0.0513   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306   -1.5002   -1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.0858    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    0.3033    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    0.1399    0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -0.3846   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -0.7610   -2.2798 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