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
-4.7995 -1.4440 0.3967 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0305 -0.3996 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3936 -0.0778 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7188 0.9594 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4704 -1.0220 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9383 0.3851 -0.7196 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 0.1546 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6467 1.1982 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 1.0595 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1990 -0.1333 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 -1.1689 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 -1.0197 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 -0.3513 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5194 0.5697 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9451 0.3750 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4693 -0.8090 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8427 -0.9539 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7329 0.0698 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2109 1.2694 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 1.3995 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1179 -0.1039 1.0305 N 0 0 0 0 0 4 0 0 0 0 0 0
8.9313 0.8076 0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5648 -1.3085 1.4878 O 0 0 0 0 0 1 0 0 0 0 0 0
-6.0248 1.6461 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7736 1.1426 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0501 -2.0265 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3921 -0.9146 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6590 -0.6967 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 1.2428 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0803 2.1235 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3296 1.9150 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -2.1258 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7062 -1.8577 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9039 -1.3184 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2304 1.5642 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8190 -1.6426 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2485 -1.8977 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9003 2.0867 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4565 2.3378 -0.2557 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