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
    4.1043   -2.1855    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -1.8659    1.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -0.7295    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055    0.0615    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -0.4443    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    0.6041    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9312    0.9023   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    1.3310   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    1.6350   -1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    1.5013   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100    1.0748    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    0.7681    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -1.4324    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -2.1508    1.4852 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -2.7479    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7843   -1.3292    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   -2.8697    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    1.3133   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    1.4369   -2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    1.9751   -2.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.7319   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    0.9686    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    0.4513    1.8179 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