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
    4.2153    0.5182   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -0.3518   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -0.5383   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638   -1.3645   -1.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    0.1729    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    0.0136    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -0.9113    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -1.1349    1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659   -0.4240    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    0.5058   -0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905    0.6910   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037    1.2527   -0.9200 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5116    1.0318   -0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    2.1787   -1.8487 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6604    1.1170    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.6952   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -0.9566   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -1.5022    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -1.8493    2.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -0.5564    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.4125   -1.0591 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