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
    3.8935    1.5068   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    0.4116    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -0.0904    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -1.1268    1.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    0.5736   -0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    0.0608   -0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -0.8515   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440   -1.3730   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -0.9975   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -0.0872    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.4311    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    0.3265    1.6802 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8872    1.1522    2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -0.1907    1.6523 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.1252    2.0183   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    1.8949   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777   -0.1479    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -1.1580   -1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249   -2.0932   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857   -1.4042   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    1.1446    1.4727 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