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
    3.4147    1.3589    2.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698    1.0018    1.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7599    0.6100    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    0.6603    2.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.2424   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800   -0.1185   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004   -0.3807   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -1.0902   -2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -1.4237   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -1.0102   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -0.3074    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    0.0122    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333    0.2315   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    0.2168   -1.8095 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    0.9164    3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    0.9054    2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    2.4499    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -0.2672   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -1.3752   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -1.9665   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -1.2815   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377    0.0455    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721    0.5703    0.8347 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