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
    4.1068    0.5472    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5439   -0.4118    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -0.6693    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -1.5635    1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    0.1013   -0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -0.0598   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -0.8997   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.0094   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -0.3114   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2709    0.5320    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    0.6401    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.2818    1.3101 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.6611    2.0456    2.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4951    1.1520    1.1737 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.1613    0.7275    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354    1.1633   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -1.0124    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -1.4755   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -1.6767   -2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -0.4184   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421    1.3171    1.3294 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