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
    4.1406    0.8000   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -0.3346   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   -0.5996   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396   -1.6952   -0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068    0.3489    0.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    0.1121    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.4275    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -0.6403    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -0.3128    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    0.2346   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    0.4389   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    0.5834   -1.3595 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7409    1.0725   -2.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119    0.3692   -1.2088 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.1861    0.9742   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    1.5609    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -1.1109   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744   -0.6933    2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.0712    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -0.4807    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    0.8714   -1.3371 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