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
    2.0345    1.8685   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    0.7915   -0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -0.2454    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3921   -0.2028    0.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -1.3592    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -1.5602    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.7512    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869   -0.4068   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    0.4091   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9589    0.8912   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167    0.5537    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -0.2431    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -2.3807    1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -3.1940    1.9740 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722    1.4842   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    2.2965   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.6621   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   -2.4522    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -0.7821   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649    0.6804   -2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991    1.5277   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    0.9312    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.5185    2.5041 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