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
-4.6739 -1.6677 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0004 -0.8239 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4108 -0.6958 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8795 0.1227 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3618 -1.5954 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9827 -0.0524 0.5642 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6021 -0.1117 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9739 -0.9179 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6061 -0.9119 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1924 -0.0664 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4198 0.7572 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7830 0.7548 1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 -0.0969 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 0.6622 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 0.6172 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 -0.2094 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9075 -0.2038 -1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7248 0.6413 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 1.4714 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 1.4640 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1297 0.6732 -0.5137 N 0 0 0 0 0 4 0 0 0 0 0 0
8.8143 1.4590 0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7672 -0.1418 -1.4182 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.9550 0.1654 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2734 0.7897 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2231 -2.6007 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0094 -1.6618 -1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4011 -1.2254 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3643 0.6260 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 -1.6112 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 -1.5879 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1734 1.4384 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1818 1.4363 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0224 -0.7776 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1230 1.3472 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9709 -0.8932 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3667 -0.8608 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7169 2.1624 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3246 2.1254 1.4945 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