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
    4.4258   -0.3374   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    0.5276   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.0613   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -1.1556   -0.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.9562    0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    0.4802    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779    0.1700    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408   -0.3127    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -0.4727    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -0.1735   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    0.3027   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.3507   -1.4804 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4898   -0.7822   -1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -0.0501   -2.7802 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.4476   -0.0287   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250   -1.3989   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223    1.5757   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    0.2933    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -0.5406    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   -0.8417    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    0.5536   -1.6961 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