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
    4.0342    1.0103   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -0.0199    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -0.3547    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -1.3374    0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.3851   -0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122    0.0027   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -0.8725   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -1.2009   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175   -0.6556   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    0.2269    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    0.5547    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    0.8119    1.6391 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4666    1.6079    2.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.4961    1.7579 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3804    1.6275   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900    1.2288   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -0.6466    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -1.3038   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704   -1.9066   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -0.9198   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332    1.2658    1.2142 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