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
-4.5882 -0.6548 1.9585 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9667 -0.0915 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3754 0.1975 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7830 0.7743 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3475 -0.1799 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9930 0.2376 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6036 0.0042 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9936 -0.7593 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6244 -0.9205 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 -0.3129 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3859 0.4588 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7586 0.5948 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6439 -0.5237 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 -0.0062 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9381 -0.2173 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7274 0.4086 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0884 0.2442 -1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6989 -0.5314 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 -1.1469 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5620 -0.9730 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1016 -0.6905 -0.5424 N 0 0 0 0 0 4 0 0 0 0 0 0
8.7836 -0.1336 -1.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6926 -1.4501 0.4116 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.8756 0.9767 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2108 1.1017 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0181 0.1492 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3468 0.2589 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4781 -1.2861 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3425 0.7159 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 -1.2829 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1680 -1.5361 1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2201 0.9533 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1757 1.2118 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 -1.1532 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1220 0.6124 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 1.0294 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7492 0.7131 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3704 -1.7484 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9481 -1.4662 1.1094 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