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
    2.7635   -1.1547   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480   -0.5371   -0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -0.0264    1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -0.1341    1.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.6207    1.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.8166    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    0.4054    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849   -0.8786   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -1.1989   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -0.2532   -2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    1.0321   -1.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239    1.3692   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669    1.1315    3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    1.5301    4.3053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -0.8895   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -2.2267   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.6719   -0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    1.3323    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -1.6596    0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -2.2232   -1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821   -0.5490   -3.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981    1.7878   -2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    2.3770   -0.2258 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