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
    4.0949    0.1805   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.3906    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    0.2016    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.4143    1.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -0.1992   -0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602   -0.3640   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -1.5723    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -1.7727    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -0.7059    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    0.5094   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9797    0.6646   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    1.5883   -0.1654 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8118    2.7289   -0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5496    1.4789    0.0779 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.1730    0.3179   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -0.1321   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229    0.7013    1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -2.4414    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -2.7534    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067   -0.8503    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    1.6152   -0.5862 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