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
4.2829 -1.9630 -0.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 -0.8981 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3185 -0.8999 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9646 0.1557 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0515 -2.1462 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 0.2193 0.4546 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6654 0.2506 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0578 1.5229 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 1.6702 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 0.5592 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4247 -0.6885 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 -0.8042 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 0.7859 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4592 -0.1739 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 0.0853 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7656 -0.9983 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1275 -0.8441 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6934 0.4146 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8528 1.4953 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4688 1.3263 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1038 0.5579 -0.6095 N 0 0 0 0 0 4 0 0 0 0 0 0
-8.6401 1.6792 -0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8824 -0.5498 -0.7275 O 0 0 0 0 0 1 0 0 0 0 0 0
6.4853 1.0942 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0541 0.0973 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7875 -2.3685 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5852 -1.9934 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3756 -3.0117 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5299 1.1176 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6375 2.4296 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 2.6696 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1622 -1.5805 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 -1.8089 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 1.8019 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0972 -1.2028 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3367 -2.0018 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8072 -1.6938 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2883 2.4963 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8517 2.2041 -0.1634 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