Monomers
4-(Acetylamino)phenyl 2-methyl-2-propenoate
Identifiers
IUPAC name
(4-acetamidophenyl) 2-methylprop-2-enoate
InchI
InChI=1S/C12H13NO3/c1-8(2)12(15)16-11-6-4-10(5-7-11)13-9(3)14/h4-7H,1H2,2-3H3,(H,13,14)
InchI Key
PZJZQKCKFRXTMP-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(cc1)OC(=O)C(=C)C
Canonical SMILES
CC(=C)C(=O)OC1=CC=C(C=C1)NC(=O)C
Isomeric SMILES
CC(=C)C(=O)OC1=CC=C(C=C1)NC(=O)C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H13NO3
Heavy Atom Count
16
Molecular Weight
219.24
Exact Molecular Weight
219.0895
Valence Electrons
84
Radical Electrons
0
tPSA
55.4
MolLogP
2.1265
H Bond Acceptors
3
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
-5.8538 -0.2429 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 -0.3139 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2837 -0.5066 1.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3485 -0.1640 -1.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9945 -0.2048 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5481 -0.2156 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1835 -0.2699 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 -0.3111 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2462 -0.3006 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0949 -0.2474 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0369 -0.3653 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8253 0.7464 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 1.8891 0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2466 0.5771 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0094 1.6380 0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8147 -0.7878 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9593 0.5679 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5564 -0.0497 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1362 -1.1880 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6575 -0.0058 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 -0.1779 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2012 -0.2801 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9648 -0.3343 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 -0.2382 -2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0549 1.5070 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 2.6117 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -1.4371 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6202 -1.1481 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8852 -0.7483 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
8 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 3
14 16 1 0
10 5 1 0
1 17 1 0
1 18 1 0
1 19 1 0
4 20 1 0
6 21 1 0
7 22 1 0
9 23 1 0
10 24 1 0
15 25 1 0
15 26 1 0
16 27 1 0
16 28 1 0
16 29 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers