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
    3.9814    0.8911    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    1.5097    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    1.0809   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.6903   -1.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.0225    0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -0.4092   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.3067   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753   -1.7399   -1.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -1.2289   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3328   -0.3146    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    0.0928    0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    0.2044    0.9447 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3067    1.0102    1.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140   -0.1826    0.5817 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6211    0.0170    1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9764    1.2219    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    2.3745   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.7234   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -2.4491   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -1.5272   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737    0.8114    1.4793 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