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
-4.7419 1.8250 0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0463 0.7201 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4674 0.3968 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3610 1.2720 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8882 -0.9020 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0334 -0.1708 -0.3517 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6339 0.0017 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7911 -1.0228 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4175 -0.9204 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 0.1990 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6164 1.2131 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 1.1143 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6695 0.3418 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5055 -0.5731 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9432 -0.4042 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5327 0.7341 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8953 0.9058 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7256 -0.0958 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1545 -1.2629 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8046 -1.4154 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1226 0.0784 0.0056 N 0 0 0 0 0 4 0 0 0 0 0 0
8.9319 -0.8137 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6502 1.2343 0.5201 O 0 0 0 0 0 1 0 0 0 0 0 0
-8.4032 1.0511 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0731 2.2164 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2800 -1.7501 -0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7674 -0.9105 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9323 -1.1466 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3977 -1.0930 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2653 -1.9113 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 -1.7571 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1720 2.1197 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 1.9568 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 1.2697 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1505 -1.5057 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8964 1.5508 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2876 1.8062 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8469 -2.0357 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3538 -2.3158 -1.1149 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