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
    4.3703    0.7912    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.4228   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    0.1906   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    0.3414    1.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123   -0.1999   -1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.3949   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -1.6425    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -1.9354    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -0.9082    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686    0.3595    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    0.6075   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3144    1.4060    0.4586 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0563    2.5407    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    1.1496    1.0622 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.1529    0.9150    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553    0.9608   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    0.2873   -1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.4346   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -2.9296    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182   -1.1197    1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    1.5922   -0.6566 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