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
    4.7850    1.4946    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.6042    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    3.6963    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.8893    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481    3.4449    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8656    2.7095    0.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247    1.6819    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    1.9149    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.9489    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -0.2136   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.4124   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    0.5357   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -1.2201   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.0772   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -2.0952   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -1.8878   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6541   -2.8170   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3783   -3.9974   -0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   -4.2192   -1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -3.2725   -1.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938   -4.9548   -1.1284 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.0995   -6.0133   -1.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6942   -4.7707   -0.7359 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.4672    5.6857    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    5.1235    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0205    3.5236   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841    2.4033    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114    4.1593    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    3.6802    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562    2.8183    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    1.1910    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -1.3149   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    0.3336   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -2.1158   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -0.1897    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -0.9664    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759   -2.6473    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -5.1535   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -3.5001   -1.4367 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