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
    3.9410   -1.0941   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983   -0.7051   -1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -0.4353   -1.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   -0.0662   -2.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -0.5825   -0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -0.3331    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -1.3437    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -1.1198    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.1454    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.1737    0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    0.9304    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    2.4638    1.2875 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.3951    2.6772    1.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    3.4756    1.3501 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.9704   -1.2911   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.2298    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -0.5945   -2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -2.3356   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -1.8996    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680    0.3975    1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    1.7667    0.6014 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