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
4.4325 -0.6247 -1.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 -0.0100 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3392 0.1208 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9095 0.7280 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1877 -0.4546 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 0.4829 0.8130 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6018 0.3721 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 0.6381 1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 0.5652 1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 0.2336 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4850 -0.0210 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8949 0.0489 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 0.1730 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3995 -0.1317 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8532 -0.2130 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5586 -0.5506 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9349 -0.6347 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6953 -0.3866 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0195 -0.0518 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6178 0.0334 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1180 -0.4675 -0.2050 N 0 0 0 0 0 4 0 0 0 0 0 0
-8.7689 -0.7660 -1.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8125 -0.2074 0.9491 O 0 0 0 0 0 1 0 0 0 0 0 0
8.0095 0.8348 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3764 1.1567 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2417 -0.5106 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0095 0.1327 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8572 -1.5263 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4569 0.9739 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4285 0.8965 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 0.7833 2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0156 -0.2880 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3553 -0.1597 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1876 0.3862 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 -0.3568 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9536 -0.7475 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4412 -0.9002 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5808 0.1458 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1304 0.3028 1.9242 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