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
    4.4088    0.8032    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137    0.0940    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    0.1051    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    0.8179   -0.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431   -0.6283    0.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223   -0.6242    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330   -1.5268   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -1.5146   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -0.5779   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    0.3394    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    0.3153    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    1.3009    0.4698 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0578    2.1117    1.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    1.3371   -0.0917 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.2451    1.4104   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740    0.7852    0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.5170    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366   -2.2306   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -2.2358   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -0.5733   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.0086    1.3901 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