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
    4.3286   -1.0033    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -0.6418    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -0.2839    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -0.3247   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    0.1050    1.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    0.4317    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    1.7253    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028    2.0354   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6543    1.0579   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3911   -0.2424    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.5158    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -1.2760   -0.1541 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1178   -2.4403    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5685   -0.9374   -0.6994 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1769   -1.0526   -0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -1.2774    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -0.6162    2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    2.4865    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    3.0479   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254    1.2657   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.5436    0.8613 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