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
    4.0976    0.1431   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -0.1963    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -0.3368    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508   -0.6618    1.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2843   -0.0979   -0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -0.2313   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -1.4535   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -1.5657   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -0.4675   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.7647    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    0.8535   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    1.8805    0.4472 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4532    2.9718    0.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    1.7545    0.5633 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4768    0.3231   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608    0.2517   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -0.3767    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -2.3305   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337   -2.5322   -0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -0.5327   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    1.8400    0.1528 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