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
5.9214 0.2224 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4422 0.5133 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0752 1.5509 -1.2779 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 -0.3839 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 -0.2464 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3811 0.7998 -0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 0.8025 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7238 -0.2410 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 -1.3095 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3104 -1.2964 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 -0.2814 -0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 0.2346 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1801 0.7310 1.6961 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2609 0.2214 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9215 0.7134 1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9989 -0.3663 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0888 -0.1460 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4498 1.1783 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2637 -0.5084 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8835 -1.2437 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 1.6394 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5120 1.6796 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 -2.1760 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 -2.1420 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9995 0.6776 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3981 1.1531 2.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0127 0.0555 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0522 -1.4821 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4388 -0.1055 -1.2855 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