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
    2.6994    2.9851    2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661    2.1864    1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.8186    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.3146    1.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.0286    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    0.4994    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -0.3280   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664   -1.1972   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4597   -2.0163   -2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -1.9411   -1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -1.0553   -1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -0.2333   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -1.4161    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -2.5710    0.2157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    2.9662    3.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    4.0204    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    2.5812    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    1.5503    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -1.2560   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -2.6999   -3.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -2.5902   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -1.0170   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292    0.4278    0.3952 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