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
4.6439 1.4032 1.6184 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9470 0.6836 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3729 0.5494 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2495 1.1916 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8406 -0.2936 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0119 -0.0153 -0.1382 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6329 0.0306 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0439 0.5462 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 0.5627 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1526 0.0395 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4284 -0.4827 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8109 -0.4840 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 0.0789 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4726 -0.3746 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9044 -0.3334 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7147 -0.8542 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0868 -0.8409 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7135 -0.3144 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8996 0.1938 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4972 0.1922 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1257 -0.3098 0.1213 N 0 0 0 0 0 4 0 0 0 0 0 0
-8.8533 -0.7714 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7260 0.2146 1.2352 O 0 0 0 0 0 1 0 0 0 0 0 0
6.9428 1.8087 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3077 1.1254 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3228 -1.2769 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5524 0.2314 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9265 -0.4531 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 -0.6050 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5849 0.9614 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 0.9699 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -0.8950 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2526 -0.9065 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0093 0.5174 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0468 -0.8031 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 -1.2624 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6914 -1.2537 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3474 0.6175 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 0.6119 1.7202 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