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
   -4.2154   -0.4950    1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176   -0.3822    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -0.1151    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    0.0098    1.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972    0.0126   -0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    0.2661   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    1.5730   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    1.8992   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    0.8451   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.4684   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -0.7465   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140   -1.4857   -0.3659 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.5115   -1.1692   -0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -2.8092   -0.3918 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.2732   -0.6911    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052   -0.3867    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -0.4911   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    2.3641   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201    2.9357   -0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862    1.1157   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -1.7810   -0.5795 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