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
    2.7891   -2.3883   -2.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.3164   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -1.0403   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -1.7968   -1.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    0.0928   -0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    0.3636    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -0.1309    1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816    0.1695    2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    0.9180    1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    1.3990    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    1.1115   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    2.1707   -0.1539 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.6584    2.5711   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    2.4768    0.4985 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6713   -2.6062   -3.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9557   -3.0562   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -0.6574   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -0.7176    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -0.1766    3.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    1.1441    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    1.4697   -1.2259 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