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
    4.3415    0.8153   -0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5314    0.5467    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    0.2537   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    0.2427   -1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -0.0403    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -0.3187    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -1.6211    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.9719    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -1.0021    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899    0.3090    0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    0.6654    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    1.2874    0.2936 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1256    2.4713    0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6951    0.9266    0.0245 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9416    0.8110   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853    1.0417   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    0.5520    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -2.4187    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -3.0011   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -1.2499   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372    1.7011    0.7950 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