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
    4.4983   -0.2703    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201    0.1716   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -0.1173   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -0.8037    0.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    0.3360   -1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524    0.0362   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8766   -1.1005   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859   -1.3973   -0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.5228    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.6210    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    0.8685    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    1.5018    1.3480 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.2181    1.2330    1.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    2.6424    1.8383 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3121   -0.8595    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -0.0475   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    0.7571   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -1.7612   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -2.2877   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142   -0.7645    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    1.7647    0.5253 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