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
5.9403 -0.0711 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5042 0.1672 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2134 1.0063 1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4717 -0.5449 -0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 -0.4532 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5276 0.2855 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1249 0.3564 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6996 -0.3374 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 -1.0907 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2247 -1.1609 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 -0.2826 0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8717 0.6504 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3530 1.4926 -0.9811 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3058 0.5939 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0714 1.4846 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9104 -0.4191 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5303 0.1447 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0597 -1.1322 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2390 0.5486 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8377 -1.2422 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1018 0.8611 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 0.9596 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7670 -1.6593 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6740 -1.7497 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1596 1.4757 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 2.2363 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2359 0.0123 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7947 -0.8950 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2002 -1.2370 1.1330 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