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
    3.9438    0.7085   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -0.0036    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -0.3700    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851   -1.0454    1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    0.0451   -0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -0.2215   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -1.3123   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.5446   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.6280   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186    0.4971    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.6846    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0051    1.4221    1.2338 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2207    1.2624    1.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    2.5220    1.7733 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2099    1.0510   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    0.9567   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.3450    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -2.0396   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -2.4245   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -0.7974    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    1.5827    0.7980 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