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
4.8659 -1.3124 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0727 -0.0633 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4483 0.3769 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7609 1.6350 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5278 -0.6266 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 0.7556 -0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5777 0.3778 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6365 1.4092 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2767 1.1690 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1985 -0.1060 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6863 -1.1578 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0447 -0.8689 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6345 -0.4550 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6030 0.4227 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9791 0.0293 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9286 1.0295 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2616 0.7199 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7143 -0.5739 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7604 -1.5531 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3868 -1.2571 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1061 -0.8904 -0.1447 N 0 0 0 0 0 4 0 0 0 0 0 0
-8.5128 -2.0599 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0283 0.1130 -0.2621 O 0 0 0 0 0 1 0 0 0 0 0 0
7.8029 1.9799 -0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0315 2.4170 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4562 -0.1959 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1366 -1.4427 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6940 -1.1090 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 1.7999 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9355 2.4544 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4258 2.0071 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3480 -2.2025 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7383 -1.7046 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9003 -1.4984 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2897 1.4656 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6200 2.0801 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9916 1.5105 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0903 -2.5920 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7152 -2.0828 0.0572 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