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
    4.0187    0.2830    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    0.2728   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    0.0372   -0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    0.0255   -1.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.1785    0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166   -0.4022    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -1.6658   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -1.8183   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -0.6826   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    0.5805   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9194    0.7229    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704    1.7494   -0.1766 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5881    2.8787    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230    1.5758   -0.4296 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.0568    0.4522    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    0.1200    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    0.4353   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -2.4930    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -2.8199   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372   -0.7926   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    1.7193    0.2758 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