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
    4.5217    0.6055    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    0.0942    0.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    0.0833    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.5656   -0.9821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.4487    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -0.5074    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -1.6165   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8660   -1.6750   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719   -0.6317   -0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    0.4753    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280    0.5226    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3576    1.5181    0.2046 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0876    2.5473    0.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253    1.4253   -0.3171 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.4553    1.0372   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    0.6101    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -0.3234    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -2.4361   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -2.5476   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -0.6885   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    1.3906    1.0762 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