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
   -4.4564    0.3256   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -0.1022    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1010   -0.1269    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027    0.2646   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -0.5711    1.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.5594    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -1.6315   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -1.5542   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.4374   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2964    0.6362    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063    0.5577    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    1.8198    0.5275 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.5986    2.7859    1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    1.8954    0.0628 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.2065    0.6609   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4648    0.3405    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611   -0.4394    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -2.5202   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036   -2.3967   -1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668   -0.3713   -0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    1.4238    1.3154 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