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
-4.4857 -0.3950 1.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4671 -0.3516 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6668 -0.6759 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7377 -0.6581 -1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8941 -1.0537 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2679 0.0139 -0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0412 0.3565 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8423 0.6303 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6061 0.9388 2.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 1.0042 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3443 0.7307 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 0.4188 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 1.4588 1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0104 1.2730 1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7618 0.5465 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -0.5413 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0818 -1.1482 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 -0.6898 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7995 0.3928 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0487 1.0014 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0567 -1.3540 -2.3299 N 0 0 0 0 0 4 0 0 0 0 0 0
7.2007 -0.9658 -2.6578 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5575 -2.4419 -2.9948 O 0 0 0 0 0 1 0 0 0 0 0 0
-4.9217 -0.4031 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6860 -0.9176 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 -0.2842 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3253 -2.0100 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6455 -1.2836 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3100 0.0314 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 0.6118 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4805 1.1488 3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1790 0.8081 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0178 0.2048 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6163 2.1475 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7187 1.8302 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3829 -0.9987 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6889 -2.0228 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8012 0.7803 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4120 1.8671 0.8737 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