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
    4.3826    0.4728   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -0.4274    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -0.0603    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.1160   -0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.9549    0.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -0.5051    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    0.0146    1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326    0.4607    1.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739    0.3865    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459   -0.1384   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -0.5864   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.2063   -1.4366 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7942   -0.6843   -2.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    0.2282   -1.3956 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.0885    1.4746   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    0.1939   -0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -1.4576    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    0.0683    2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869    0.8734    2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.7316    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.9998   -1.3367 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