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
    4.0693    0.8653    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934    0.4723   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    0.0811   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -0.2973   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.1065    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.2510    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.5554    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151   -1.9487    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -1.0066    0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    0.2944    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0187    0.6647    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    1.2879   -0.0199 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.5761    1.0223    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9906    2.5844   -0.2778 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5549    0.9232    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    1.1570    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    0.4389   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4106   -2.2777    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   -2.9761    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7463   -1.2790    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    1.6938   -0.0508 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