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
    4.6163    0.1888   -1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -0.3684   -1.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.4536   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    1.6749   -0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -0.0790   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    0.6622    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    0.2431    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    1.1091    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.8428    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.3461    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797   -1.2255    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -0.9363    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -1.4908   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -2.5974   -0.7842 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3400   -0.1767   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -0.2168   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    1.2877   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    1.7270    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    2.0463   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    1.5651    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344   -0.5792    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -2.1393    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -1.6450    1.4135 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