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
    4.0925   -0.2873    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -0.5217   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.2829   -1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -0.4974   -2.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.1869    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.4106    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    1.6291   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.8162   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    0.7618   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -0.4589    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8445   -0.6315    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -1.4958    0.6851 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.6444   -2.5945    1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793   -1.3357    0.6539 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5904    0.0807    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -0.4612    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132   -0.8915   -1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1471    2.4537   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    2.7865   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    0.9443   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -1.6112    0.6835 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