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
4.4414 1.7111 -0.1894 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9066 0.6262 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3486 0.5207 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8896 -0.5303 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1939 1.6764 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9823 -0.3810 0.6474 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5820 -0.3312 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -1.4977 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4862 -1.5749 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2452 -0.4849 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 0.6653 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8383 0.7371 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6770 -0.5914 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4047 0.4194 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8559 0.3210 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 1.4442 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9394 1.3886 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6638 0.2389 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9289 -0.8545 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5552 -0.8203 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0755 0.1831 -0.9143 N 0 0 0 0 0 4 0 0 0 0 0 0
-8.7146 1.1813 -1.2793 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7428 -0.9846 -0.6504 O 0 0 0 0 0 1 0 0 0 0 0 0
6.3303 -1.3846 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9588 -0.5788 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5843 2.6019 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0533 1.8092 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5889 1.4710 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4186 -1.2606 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3786 -2.3797 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0375 -2.4995 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0289 1.5766 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2945 1.6771 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1310 -1.5729 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9349 1.3625 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0347 2.3411 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5189 2.2558 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4481 -1.7821 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0550 -1.7091 0.1008 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