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
4.7953 1.2325 0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 0.1422 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4527 -0.2591 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8405 -1.3557 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4838 0.6643 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9775 -0.6262 -0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5961 -0.3309 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6541 -1.3239 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 -1.0984 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 0.1252 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7035 1.1072 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0783 0.8787 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 0.3898 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5951 -0.4620 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 -0.1339 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4717 1.1010 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8412 1.4020 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7603 0.4362 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2890 -0.8173 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9669 -1.1119 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1578 0.6983 -0.0455 N 0 0 0 0 0 4 0 0 0 0 0 0
-8.9428 -0.2188 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5696 1.9494 0.3219 O 0 0 0 0 0 1 0 0 0 0 0 0
6.1419 -2.0496 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8892 -1.5854 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1689 1.7242 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4622 0.5419 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6375 0.3358 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2521 -1.5345 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -2.2837 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4165 -1.8947 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3471 2.0857 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 1.7224 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9185 1.3979 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 -1.4820 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7745 1.9125 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1446 2.3983 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0157 -1.5907 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5737 -2.0871 -0.8429 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