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
    4.4460    1.0909    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    0.1727   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354    0.3332    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.3529    0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326   -0.6451   -0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120   -0.6121    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5607   -1.1298    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.1031    1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -0.5519    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -0.0259   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -0.0660   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    0.5541   -1.1191 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5606    0.5669   -0.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.0844   -2.3180 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.4680    0.9838   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    1.9756    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464   -0.7068   -0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -1.5614    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -1.5264    2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818   -0.5454    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    0.3594   -1.4936 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