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
    2.0343   -2.2524   -0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -1.0011   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.0981   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915   -0.0943   -1.2972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    1.4034   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556    1.7282   -0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.8951    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.2511    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -0.5609    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7334   -0.7537    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.1156    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.6828   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    2.4378   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    3.2552   -2.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -2.2000    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -2.3273   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -3.1134   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    2.7545   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    0.4130    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -1.0458    2.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -1.3915    1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -0.2557   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    1.1926   -1.3685 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