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
5.9188 0.0323 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 0.3529 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 1.2539 0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 -0.3177 -0.6842 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0912 -0.0554 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1832 -0.5732 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1684 -0.3770 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 0.3488 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 0.8620 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5084 0.6556 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0939 0.5177 -0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8334 -0.4208 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 -1.3897 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2759 -0.2958 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9657 -1.2074 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9649 0.8500 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3266 0.8790 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9971 -0.9378 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3741 -0.0430 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7769 -1.0610 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6214 -1.1436 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8537 -0.7890 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 1.4288 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1534 1.0852 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0610 -1.1362 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4344 -2.0269 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9342 0.5689 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1560 1.6377 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3066 1.3017 -0.9664 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