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
   -4.4367   -0.3667    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    0.4046    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    0.0013    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -1.0866    0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214    0.7976   -0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197    0.3643   -0.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.3908   -1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.7963   -1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -0.4780   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    0.2751    0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.6954    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    0.6007    1.6626 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.3736    0.2134    1.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    1.3526    2.6915 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.4736   -0.0642    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -1.3184    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    1.3379   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459   -0.6274   -2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052   -1.3865   -2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019   -0.8222   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.2942    1.3856 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