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
5.6803 -1.4768 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3522 -1.2595 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0807 -1.8662 -0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4219 -0.3742 0.8545 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 -0.0498 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5957 -0.4804 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3068 -0.1103 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 0.7011 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 1.1511 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3122 0.7734 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7404 1.0634 -0.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8631 0.3475 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 -0.6536 0.3353 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2078 0.6985 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5125 1.7210 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3384 -0.1633 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4985 -0.9327 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9606 -2.5621 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5812 -1.1551 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 0.1030 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1594 -1.1211 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0504 -0.4952 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 1.7859 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 1.1363 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7367 2.3654 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5262 1.9382 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0331 0.4465 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9735 -1.0356 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9431 -0.4955 -1.1477 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