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
    4.4566   -0.2424   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -0.9888   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -0.3790   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.8753   -0.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -1.0923   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -0.5010    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -0.2247    1.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    0.3601    1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    0.6572    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972    0.3810   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.2038   -0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239    0.6899   -1.5339 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.0204    0.4234   -2.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    1.2702   -1.2910 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.4282   -0.6408   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883    0.8520   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -2.0704   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -0.4509    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    0.5919    2.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517    1.1189    1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -0.4257   -1.7870 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