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
-4.7604 1.6168 0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0353 0.4794 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4531 0.0801 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3817 0.9308 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8051 -1.2466 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 -0.4075 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 -0.1595 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0626 0.8751 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6890 1.0475 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1594 0.1795 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4042 -0.8636 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7600 -1.0388 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6172 0.3995 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4826 -0.3787 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 -0.1247 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 0.9179 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8625 1.0898 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7320 0.2415 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1806 -0.8116 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8138 -0.9904 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1399 0.4241 -0.1147 N 0 0 0 0 0 4 0 0 0 0 0 0
8.6346 1.3730 0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9710 -0.4465 -0.7682 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.1260 1.9050 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4369 0.7189 0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5708 -2.0358 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1541 -1.4111 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8600 -1.2668 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3138 -1.3511 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6965 1.5904 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2867 1.8876 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 -1.5802 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1616 -1.8886 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 1.2635 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 -1.2390 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8304 1.6210 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2574 1.9263 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 -1.5085 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 -1.8187 -1.4465 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