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
4.5679 1.9393 1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9474 1.1910 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3757 1.1336 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2044 1.8851 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8810 0.2684 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 0.4071 -0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 0.3610 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8299 -0.4005 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4588 -0.5229 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2108 0.1093 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 0.8689 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9252 0.9919 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6474 0.0271 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4290 -0.6644 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8603 -0.7347 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6386 -1.4949 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9865 -1.6286 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6591 -0.9865 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9526 -0.2243 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 -0.1084 0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0722 -1.1179 0.2166 N 0 0 0 0 0 4 0 0 0 0 0 0
-8.6698 -0.5323 1.1389 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7806 -1.8771 -0.6735 O 0 0 0 0 0 1 0 0 0 0 0 0
6.8494 2.5272 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2710 1.9037 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4121 -0.7489 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7444 0.7487 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9713 0.0812 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 -0.1980 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 -0.9140 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0845 -1.1327 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 1.3832 1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4554 1.5888 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1241 0.5672 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0294 -1.2324 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 -2.0140 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5658 -2.2247 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4608 0.2801 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0200 0.4943 1.5823 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