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
    4.3868    0.7694   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    1.0261    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.3447    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560   -0.4814   -0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    0.5770    0.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -0.0784    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -1.2631    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.7983    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -1.1578   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321    0.0533   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    0.5733   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    0.7345   -1.5023 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2888    0.2615   -1.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7639    1.9339   -2.0210 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.3462    1.2434   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048    0.0618   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    1.7347    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0356   -1.7506    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -2.7550    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637   -1.5517   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    1.5224   -0.6656 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