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
    4.3506    0.9236    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    0.9671   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.3789   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -0.1832    1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    0.3897   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -0.1771   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -1.4961   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090   -2.0189   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -1.2027   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    0.1200    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    0.6280   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    0.9303    0.6602 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1581    2.1220    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    0.4237    0.9245 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1517    0.4538    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.3519    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    1.4317   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -2.0727   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -3.0586   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -1.5804   -0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9279    1.6690    0.0597 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