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
    4.0786    0.6336    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    1.0329   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    0.7262   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    1.1317   -1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.0240    0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.3558    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -1.5295   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -1.9084   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -1.1134   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.0647    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    0.4501    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239    0.8706    0.8379 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5966    0.5069    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    2.0428    1.5041 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5757    0.0439    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    0.8705    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    1.6337   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -2.1753   -0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -2.8342   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -1.4353   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    1.3683    1.0903 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