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
    4.4220   -0.0549    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -0.7814    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -0.1739    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.0087    0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -0.8316   -0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506   -0.3246   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    0.3170   -1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    0.7977   -1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7848    0.6466   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -0.0021    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -0.4764    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -0.1684    1.3545 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0050   -0.7418    2.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967    0.2991    1.2329 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.4139   -0.4610    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780    0.9709    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -1.7917    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459    0.4388   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    1.3077   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.9994   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344   -0.9780    1.3524 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