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
    4.8481    0.1960   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    0.6836   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -0.2162   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -1.4292   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    0.1977   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066   -0.7072   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -0.4455   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    0.4235    0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622    0.6845    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    0.0690    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623   -0.8121   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -1.0566   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    1.5957    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    2.7300    0.3287 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4923    1.0870    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639   -0.5436    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881   -0.1883   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -1.7640   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    0.9027    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    1.3803    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0761    0.2591    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -1.3081   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -1.7384   -1.6794 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