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
    4.1356    0.2786   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    0.0040    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.2086    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4691    1.7159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -0.1285   -0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -0.3128   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -1.5424   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368   -1.6668   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -0.5777   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    0.6526   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8770    0.7694   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    1.8036    0.0786 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5279    2.9132    0.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128    1.7055    0.1382 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5198    0.3536   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936    0.4329   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.0646    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -2.4311   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -2.6247   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -0.6555   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.7685   -0.0730 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