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
    4.1363    0.5238   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -0.6569   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -0.7701   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -1.8775   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    0.3528   -0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.2550   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    0.1478   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    0.0526   -1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    0.0639   -0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999    0.1695    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    0.2641    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    0.1809    2.0204 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3631    0.2751    3.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2966    0.0868    1.9943 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5436    1.4480   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    0.5790   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -1.5396   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    0.1381   -2.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.0274   -2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -0.0112   -0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370    0.3453    1.7752 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