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
    4.1368    0.4268    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    0.6827   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    0.3951   -0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.6417   -1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -0.1360    0.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -0.3963    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685   -1.6179   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076   -1.8724   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372   -0.9105   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    0.3395    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9669    0.5649    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    1.3365    0.6791 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8736    2.4336    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5976    1.0837    0.5489 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6153    0.0138    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938    0.6233    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    1.1057   -1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -2.3642   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1631   -2.8379   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -1.0394   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5906    1.5274    0.8260 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