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
   -4.3989    0.5003    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422    0.3780   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    0.0586    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -0.0976    1.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815   -0.0816   -0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.3798   -0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.6607   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -1.8559   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.7857   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5144   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    0.6939   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    1.5793    0.0989 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.7781    2.7460    0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    1.3642    0.3340 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.0703    0.3683    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4221    0.7309    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    0.5117   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -2.4673   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -2.8735   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.9600    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    1.7166   -0.3743 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