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
-4.5452 1.2574 -1.5735 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9473 0.4677 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3963 0.2658 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8782 -0.5145 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3059 0.9845 -1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9924 -0.1507 0.1535 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 -0.0040 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 0.9767 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5426 1.0296 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2504 0.1126 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3987 -0.8681 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7655 -0.9341 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 0.2020 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4701 -0.6499 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9116 -0.5535 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 0.4437 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 0.4914 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6804 -0.4354 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0455 -1.4282 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6796 -1.4968 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0835 -0.3619 0.3032 N 0 0 0 0 0 4 0 0 0 0 0 0
8.8153 -1.1842 0.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6790 0.6437 -0.4137 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.2847 -1.0577 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9529 -0.6350 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3522 0.6375 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0172 0.7509 -2.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1837 2.0627 -1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 -0.7971 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5049 1.7395 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 1.8308 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1431 -1.6546 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 -1.7137 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0796 1.0334 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0361 -1.4563 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0104 1.2190 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4023 1.2817 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6481 -2.1696 1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 -2.2936 1.6857 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