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
    4.4255    0.1470    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    0.6001   -0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.1265   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -0.7371    0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    0.6143   -1.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237    0.1321   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027   -0.9798   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -1.4752   -1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801   -0.8287   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    0.2828    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    0.7516    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.9445    1.1494 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3079    0.5363    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    2.0267    1.8192 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2515   -0.6011    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    0.5125    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    1.3593   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0733   -1.4891   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -2.3484   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7913   -1.2049   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    1.6304    0.5540 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