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
    4.3494   -1.0834    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -0.0966    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -0.2090    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -1.2601   -0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    0.8351    0.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297    0.6962   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    1.0427   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    0.8910   -1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.3804   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    0.0272    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    0.1962    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -0.4957    1.4531 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4549   -0.6235    1.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -0.8430    2.6961 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9793   -1.9933   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -1.0542    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    0.8200    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    1.4443   -2.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    1.1588   -2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216    0.2495   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -0.0826    1.7764 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