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
-4.9587 -0.7484 -0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1035 -0.0335 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4790 0.2597 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5222 -0.2145 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6041 1.1079 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9696 0.4702 0.7104 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6110 0.2673 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6162 1.0383 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 0.8804 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 -0.0599 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 -0.8494 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 -0.6636 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5328 -0.2605 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 0.4354 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 0.2577 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 1.0628 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2123 0.9050 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6837 -0.0290 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7582 -0.8235 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3922 -0.6679 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0794 -0.1492 -1.0609 N 0 0 0 0 0 4 0 0 0 0 0 0
8.4602 -1.0039 -1.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0318 0.6232 -0.4505 O 0 0 0 0 0 1 0 0 0 0 0 0
-8.5006 0.0187 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4719 -0.8332 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6390 1.3007 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1094 0.5776 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0054 2.0320 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 1.0788 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9265 1.7878 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4660 1.5215 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5117 -1.5884 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 -1.3315 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8225 -1.0351 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 1.2014 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5374 1.8007 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9756 1.5267 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0782 -1.5701 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 -1.3247 -1.7006 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