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
    4.1082   -0.0474    1.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -0.5821    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.6303   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -1.1475   -1.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -0.1304    0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -0.2001    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.2463    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.2707    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -0.1948    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    0.8667   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380    0.8716   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    1.9788   -0.9265 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.9204    1.9842   -1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480    3.0251   -1.3474 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4694    0.3607    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839   -0.0173    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563   -0.9971   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771   -2.0601    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165   -2.0953    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -0.1975   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818    1.7298   -0.3929 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