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
    4.0845   -0.5122    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -0.7364   -0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -0.4321   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -0.6496   -1.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    0.0999    0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    0.3903    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    1.6472   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    1.9222   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6804    0.9753   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -0.2862    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -0.5550    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -1.2716    0.4926 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5346   -0.9917    0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -2.5199    0.9442 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.1122   -0.7368    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -0.0993    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605   -1.1558   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    2.3896   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    2.9035   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521    1.1724   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481   -1.5539    0.7621 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