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
4.7344 -1.4722 0.4227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 -0.2698 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4146 0.1507 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8001 1.3610 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4420 -0.8645 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9459 0.5942 -0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5598 0.2955 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 -0.9781 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7090 -1.2485 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1677 -0.1547 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 1.1229 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6384 1.3500 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5963 -0.4419 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 0.4988 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9165 0.1798 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4408 -1.0872 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 -1.3185 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7330 -0.2850 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2046 0.9894 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8563 1.2255 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1343 -0.5056 -0.2263 N 0 0 0 0 0 4 0 0 0 0 0 0
-8.5945 -1.6509 -0.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9875 0.5563 -0.2576 O 0 0 0 0 0 1 0 0 0 0 0 0
6.0992 2.1268 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8385 1.6295 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3016 -1.7156 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2339 -1.3051 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4570 -0.4452 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1986 1.6053 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -1.8414 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3288 -2.2775 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 2.0057 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0021 2.3762 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9127 -1.5011 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1930 1.5281 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7909 -1.9391 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1916 -2.3498 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9214 1.8138 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4515 2.2424 -0.2825 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