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
    4.1959    0.2766    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.8894   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    0.7013   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    1.3155   -1.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -0.0994    0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -0.3191   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377   -1.3723   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7769   -1.6815   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7150   -0.9172   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626    0.1297    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    0.4014    0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    0.9142    1.1058 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5428    0.6365    0.9533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175    1.9570    1.9053 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.2583    0.4239    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -0.3817    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0846    1.5369   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.9872   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -2.4958   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724   -1.1506   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229    1.2224    1.2032 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