Monomers

3-Nitrophenyl prop-2-enoate

Identifiers

IUPAC name
(3-nitrophenyl) prop-2-enoate
InchI
InChI=1S/C9H7NO4/c1-2-9(11)14-8-5-3-4-7(6-8)10(12)13/h2-6H,1H2
InchI Key
NQBVYAKGJFMFOL-UHFFFAOYSA-N
SMILES
C=CC(=O)Oc1cccc(c1)[N+](=O)[O-]
Canonical SMILES
C=CC(=O)OC1=CC=CC(=C1)[N+](=O)[O-]
Isomeric SMILES
C=CC(=O)OC1=CC=CC(=C1)[N+](=O)[O-]
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C9H7NO4
Heavy Atom Count
14
Molecular Weight
193.158
Exact Molecular Weight
193.0375
Valence Electrons
72
Radical Electrons
0
tPSA
69.44
MolLogP
1.6862
H Bond Acceptors
4
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

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.5162   -0.3471   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -0.7894    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.1729    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    0.7983   -0.6017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793   -0.6381    0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789   -0.0848    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    0.9372    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688    1.4121    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    0.8808    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -0.1473   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -0.6055   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766   -0.7300   -1.7395 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.6039   -1.6619   -2.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -0.2987   -2.0530 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4884    0.4875   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827   -0.7970   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -1.6260    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    1.3468    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700    2.2126    1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336    1.2356   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -1.4120   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 11 21  1  0
M  CHG  2  12   1  14  -1
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers