Monomers
3'-Hydroxy-2-methylacrylanilide
Identifiers
IUPAC name
N-(3-hydroxyphenyl)-2-methylprop-2-enamide
InchI
InChI=1S/C10H11NO2/c1-7(2)10(13)11-8-4-3-5-9(12)6-8/h3-6,12H,1H2,2H3,(H,11,13)
InchI Key
VAVZHSBOROHMQD-UHFFFAOYSA-N
SMILES
Oc1cccc(c1)NC(=O)C(=C)C
Canonical SMILES
CC(=C)C(=O)NC1=CC(=CC=C1)O
Isomeric SMILES
CC(=C)C(=O)NC1=CC(=CC=C1)O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H11NO2
Heavy Atom Count
13
Molecular Weight
177.203
Exact Molecular Weight
177.079
Valence Electrons
68
Radical Electrons
0
tPSA
49.33
MolLogP
1.9068
H Bond Acceptors
2
H Bond Donors
2
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
24 24 0 0 0 0 0 0 0 0999 V2000
-4.2366 1.6687 0.6942 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3110 0.7408 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7310 -0.3816 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 -1.2696 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -1.0461 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 0.0485 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9643 0.9340 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3538 0.3848 0.2337 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5127 -0.3475 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 -1.4444 -0.7639 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 0.0465 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 1.1362 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 -0.8275 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6136 1.5467 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 -0.5309 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0882 -2.1573 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7761 -1.7732 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6891 1.8471 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5704 1.2934 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 1.7976 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2090 1.4198 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7693 -0.8816 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 -1.8247 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5576 -0.3798 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 3
11 13 1 0
7 2 1 0
1 14 1 0
3 15 1 0
4 16 1 0
5 17 1 0
7 18 1 0
8 19 1 0
12 20 1 0
12 21 1 0
13 22 1 0
13 23 1 0
13 24 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers