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
    3.9903    0.7439   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5501    0.3627    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -0.0231    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.3752    1.7571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -0.0033   -0.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -0.3513   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -1.6355   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8603   -1.8837   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482   -0.8774   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171    0.4286    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    0.6568    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    1.4715    0.4998 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4268    1.2468    0.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    2.7291    0.6852 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.9992    1.0322   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    0.7601   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    0.3530    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -2.3844   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -2.8782   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8126   -1.0608    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    1.6883    0.1950 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