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
4.6153 0.1558 1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5615 0.1394 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7995 0.1006 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8434 0.0815 -1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0812 0.0815 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 0.1598 -0.3790 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0328 0.1928 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7818 0.0144 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5201 0.0757 2.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6169 0.3254 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3538 0.5050 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 0.4450 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8916 0.4909 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1084 0.3588 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 -0.0400 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3409 -0.7935 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0743 -1.0720 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3511 -0.5952 -1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8674 0.1679 -0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 0.4385 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1088 -0.8713 -3.1286 N 0 0 0 0 0 4 0 0 0 0 0 0
-7.2658 -0.4523 -3.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 -1.6376 -4.1193 O 0 0 0 0 0 1 0 0 0 0 0 0
6.8175 0.0520 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0078 0.0917 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1321 -0.8940 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9597 0.2618 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9901 0.8674 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3447 0.1459 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 -0.1950 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -0.0723 3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 0.7571 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 0.5931 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7955 0.8459 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8300 0.6195 2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3437 -1.2501 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6569 -1.6768 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8897 0.5462 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5621 1.0366 0.9694 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