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
    4.3530    0.7587   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    0.7882    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163    0.2612    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -0.2252   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.2593    1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537   -0.2539    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.5501    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -1.9317    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -1.0722    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    0.2422   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    0.6272    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045    1.1810   -0.5533 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.9172    2.3532   -0.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    0.7763   -0.8637 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.0777    0.3360   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    1.1475   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    1.2140    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -2.2495    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -2.9728    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.3476   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.6580    0.1293 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