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
    4.3825    0.9026    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636    0.2443    0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.1843    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    0.7318   -0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -0.5101    0.9586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -0.5652    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -1.6003   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -1.6992   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -0.7494   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    0.2822    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    0.3900    0.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    1.2715    0.6724 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0407    2.2065    1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207    1.1936    0.1849 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1189    1.4023   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091    0.9865    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -0.2385    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -2.3603   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -2.5109   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -0.7806   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    1.2188    1.4902 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