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
4.7668 -0.4536 1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.1535 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4135 -0.0459 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8256 0.2594 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4859 -0.2992 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 0.0688 -0.5962 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 -0.0111 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 0.4286 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 0.3664 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2341 -0.1059 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 -0.5416 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0193 -0.4903 0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 -0.1820 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 0.2125 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9625 0.1435 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8213 0.5823 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1779 0.5285 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7472 0.0459 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8826 -0.3798 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5006 -0.3401 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1684 -0.0065 0.0279 N 0 0 0 0 0 4 0 0 0 0 0 0
-8.6316 -0.4463 1.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9655 0.4380 -0.9892 O 0 0 0 0 0 1 0 0 0 0 0 0
6.1460 0.4563 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8764 0.3238 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9684 -1.2681 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0108 -0.1960 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2070 0.5374 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2651 0.3220 -1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0954 0.8270 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 0.7245 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2119 -0.9290 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6663 -0.8481 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0197 -0.5763 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 0.6116 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3845 0.9739 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8272 0.8831 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3099 -0.7654 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8980 -0.6945 1.4964 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