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
    4.3989    0.7943   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    0.9410    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    0.3446    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -0.3335   -0.8777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    0.4905    1.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -0.0621    0.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -1.3154    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079   -1.8763    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -1.1381    0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    0.1162    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1527    0.6428    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    0.8339   -0.3908 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.2665    1.9711   -0.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319    0.3174   -0.5161 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.3756    1.2375   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    0.2067   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    1.5277    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -1.8745    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098   -2.8822    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -1.5743    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9524    1.6325   -0.0340 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