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
    4.3202    1.6971    1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    1.5020    0.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386    0.4328    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -0.4067    2.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.3488    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -0.6405    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -0.7513    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891   -1.9742   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -2.1361   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -1.0312   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295    0.2031   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    0.3256   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    1.3437   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    2.1601   -1.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.6934    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    2.1007    2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    2.3431    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -1.4090    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -2.8213   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -3.1176   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -1.2030   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    1.0286   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    1.3120    0.3276 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