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
-4.7286 1.6584 -0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0349 0.5169 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4591 0.1301 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8819 -1.0253 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4807 1.1523 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 -0.3618 0.1083 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5985 -0.1074 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 1.1178 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6362 1.2262 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2148 0.1554 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3876 -1.0665 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 -1.2027 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6638 0.3435 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 -0.6198 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9637 -0.3993 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5548 0.8239 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 1.0257 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7737 -0.0438 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 -1.2910 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8579 -1.4605 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1794 0.1362 -0.1765 N 0 0 0 0 0 4 0 0 0 0 0 0
8.9127 -0.8644 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7545 1.3710 -0.3825 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.2167 -1.7933 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9372 -1.2384 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4143 0.6712 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7206 1.8547 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0491 1.6543 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3047 -1.3187 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6407 2.0025 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 2.2259 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2280 -1.9512 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1667 -2.1618 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 1.3610 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 -1.6405 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 1.6954 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3661 1.9977 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9194 -2.1235 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4739 -2.4502 0.3009 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