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
   -3.9618    0.9620   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    1.0972    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    0.6693    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203    0.7724    2.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.1262    0.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238   -0.3129    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -1.6230    0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -2.1221    0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -1.3044    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.0081    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762    0.4925   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    0.8839   -0.1105 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.6320    0.4456    0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    2.1794   -0.4671 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.9815    1.2705   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178    0.5383   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225    1.5223    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -2.3009    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -3.1481    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -1.6727    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    1.5166   -0.3085 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