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
-4.5934 -1.5723 -1.6451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9600 -0.5633 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3989 -0.1952 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2314 -0.9595 -1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8799 0.9731 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 0.2290 -0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 -0.0188 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9689 -1.1084 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 -1.2279 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1884 -0.2588 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4563 0.8410 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 0.9630 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 -0.4597 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4666 0.3825 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8811 0.1522 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 -0.9705 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8764 -1.1406 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6783 -0.1922 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0884 0.9454 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7328 1.0924 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0978 -0.3956 0.8594 N 0 0 0 0 0 4 0 0 0 0 0 0
8.5779 -1.4378 0.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9274 0.5364 1.4304 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.8922 -1.8439 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2975 -0.7302 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9135 0.7283 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8846 1.2526 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2013 1.8392 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 1.0727 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5146 -1.9161 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1342 -2.1183 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1432 1.6325 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3077 1.8629 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0250 -1.3784 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0928 1.3052 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9237 -1.7716 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3299 -2.0469 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7070 1.7051 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2754 1.9990 1.6066 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