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
    4.0667    0.7201   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006    0.7636    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    0.4064    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    0.4357    1.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.0031   -0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -0.3330   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -1.6397    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -2.0357    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649   -1.0572    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.2606    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212    0.6149   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    1.2371   -0.0603 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0949    2.4255   -0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706    0.8803    0.1317 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.1021    0.9842   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325    0.4214   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    1.0648    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -2.3574    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -3.0564    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -1.3714    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627    1.6331   -0.3820 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