Monomers

2-methyl-N-[4-[2-(4-nitrophenyl)ethenyl]phenyl]prop-2-enamide

Identifiers

IUPAC name
2-methyl-N-[4-[2-(4-nitrophenyl)ethenyl]phenyl]prop-2-enamide
InchI
InChI=1S/C18H16N2O3/c1-13(2)18(21)19-16-9-5-14(6-10-16)3-4-15-7-11-17(12-8-15)20(22)23/h3-12H,1H2,2H3,(H,19,21)
InchI Key
CYEBZJAFEFBFCQ-UHFFFAOYSA-N
SMILES
O=C(C(=C)C)Nc1ccc(cc1)C=Cc1ccc(cc1)[N+](=O)[O-]
Canonical SMILES
CC(=C)C(=O)NC1=CC=C(C=C1)C=CC2=CC=C(C=C2)[N+](=O)[O-]
Isomeric SMILES
CC(=C)C(=O)NC1=CC=C(C=C1)C=CC2=CC=C(C=C2)[N+](=O)[O-]
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C18H16N2O3
Heavy Atom Count
23
Molecular Weight
308.337
Exact Molecular Weight
308.1161
Valence Electrons
116
Radical Electrons
0
tPSA
72.24
MolLogP
4.2798
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
2
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
2

MOL File


     RDKit          3D

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.8659   -1.3124    0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   -0.0633    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483    0.3769    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7609    1.6350   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278   -0.6266    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345    0.7556   -0.0797 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    0.3778   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.4092   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    1.1690   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -0.1060   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -1.1578    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -0.8689    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.4550   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    0.4227   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791    0.0293   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9286    1.0295   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2616    0.7199   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143   -0.5739   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7604   -1.5531   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868   -1.2571   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1061   -0.8904   -0.1447 N   0  0  0  0  0  4  0  0  0  0  0  0
   -8.5128   -2.0599   -0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0283    0.1130   -0.2621 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.8029    1.9799   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    2.4170   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4562   -0.1959    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366   -1.4427    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940   -1.1090   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    1.7999   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355    2.4544   -0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    2.0071   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -2.2025    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -1.7046    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003   -1.4984    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897    1.4656   -0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    2.0801   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9916    1.5105   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0903   -2.5920    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -2.0828    0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 12  7  1  0
 20 15  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 19 38  1  0
 20 39  1  0
M  CHG  2  21   1  23  -1
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers