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
   -4.4317   -0.1527    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671    0.3870   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961    0.2495   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -0.3838    0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    0.7930   -0.8989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    0.6227   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    1.4953    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    1.2812    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    0.1590    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -0.7142   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -0.4885   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.8552   -0.8268 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4132   -2.6556   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169   -2.0480   -0.3593 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.1999   -0.6928    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610   -0.0784   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6985    0.9335   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    2.3679    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    1.9645    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    0.0082    0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.1926   -1.5312 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