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
    4.4422    0.7596    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    0.0159    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    0.1197    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    0.8858   -0.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -0.6651    0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1615   -0.6601    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -1.4740   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187   -1.3717   -1.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -0.4853   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    0.3351    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    0.2230    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    1.2543    0.8033 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8879    1.9899    1.7235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    1.3076    0.3437 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.4213    0.6897    0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    1.4607   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -0.6514    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -2.1765   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -2.0294   -2.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -0.4251   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7704    0.8973    1.4407 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