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
   -4.5078    1.0492   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    1.1122   -1.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    0.2376   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278   -0.6912   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    0.3552   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -0.5081    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -0.5733    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -0.3109   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -0.3759   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -0.7161    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   -0.9830    2.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.9138    1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    1.4166   -1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    2.2856   -1.8133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    2.0488   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867    0.2564   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043    0.9776   -2.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -1.2991    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -0.0435   -1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -0.1754   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   -0.7737    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645   -1.2579    3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -1.1173    2.4182 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