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
    4.1641   -0.5057    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -0.6890   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -0.6051   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -0.7859   -1.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -0.3245    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -0.2461    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -1.3569    0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -1.2682    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -0.0349    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    1.0648    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    0.9658    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822    2.3324   -0.1383 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0005    3.3388   -0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0494    2.4721   -0.1428 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.2382   -0.5714    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215   -0.2793    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -0.9098   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -2.3199    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -2.1362    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627    0.0064    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1287    1.8526   -0.0844 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