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
-4.7766 0.6001 -1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 0.0861 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4220 -0.1324 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8062 -0.6556 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4968 0.2724 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9332 -0.2592 0.5116 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 -0.0972 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6689 -0.7472 1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -0.6223 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2147 0.1376 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 0.7716 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0699 0.6704 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6302 0.2945 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5548 -0.2792 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 -0.1319 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4421 0.6395 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8168 0.7841 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7140 0.1526 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 -0.6287 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8865 -0.7611 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1111 0.3069 -0.5382 N 0 0 0 0 0 4 0 0 0 0 0 0
8.9501 -0.2603 0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5624 1.0810 -1.5676 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.0845 -0.9642 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8485 -0.7931 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3864 -0.3685 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1151 0.1202 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7306 1.3312 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1925 -0.6896 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0480 -1.3684 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 -1.1485 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3319 1.3857 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7061 1.2139 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9330 0.9284 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 -0.9165 1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8329 1.1842 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1983 1.3902 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9565 -1.1343 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6001 -1.3923 1.7801 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