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
   -3.9893    1.2406   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.3548    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -0.0816    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.9197    1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2424    0.3829   -0.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.0447   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -1.1592   -1.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -1.6403   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6647   -0.9894   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    0.1335    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686    0.5719    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863    0.7757    1.1362 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.5541    0.3613    1.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.8714    1.8831 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2895    1.6350   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907    1.5886   -0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921   -0.0165    1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -1.6668   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328   -2.5109   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -1.3381   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    1.4516    0.9809 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