Monomers
itaconic acid N-phenylimide
Identifiers
IUPAC name
3-(phenylcarbamoyl)but-3-enoic acid
InchI
InChI=1S/C11H11NO3/c1-8(7-10(13)14)11(15)12-9-5-3-2-4-6-9/h2-6H,1,7H2,(H,12,15)(H,13,14)
InchI Key
URGDMJNTFLLXGN-UHFFFAOYSA-N
SMILES
O=C(C(=C)CC(=O)O)Nc1ccccc1
Canonical SMILES
C=C(CC(=O)O)C(=O)NC1=CC=CC=C1
Isomeric SMILES
C=C(CC(=O)O)C(=O)NC1=CC=CC=C1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C11H11NO3
Heavy Atom Count
15
Molecular Weight
205.213
Exact Molecular Weight
205.0739
Valence Electrons
78
Radical Electrons
0
tPSA
66.4
MolLogP
1.656
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
26 26 0 0 0 0 0 0 0 0999 V2000
-0.9089 1.1404 0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 -0.1194 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9901 -0.9222 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9238 -2.2279 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3459 -0.2997 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6596 0.4303 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8658 0.5189 -1.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8816 1.0635 -0.9230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4983 -0.6851 0.2195 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 -0.0137 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 -0.7833 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1486 -0.2259 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2739 1.1423 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 1.9308 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9056 1.3222 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -2.8392 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 -2.8375 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3109 0.4272 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0872 -1.0592 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9679 1.9070 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5297 -1.7483 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8529 -1.8572 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 -0.8555 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2659 1.5830 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2576 3.0055 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0725 2.0029 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 3
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
2 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
4 16 1 0
4 17 1 0
5 18 1 0
5 19 1 0
8 20 1 0
9 21 1 0
11 22 1 0
12 23 1 0
13 24 1 0
14 25 1 0
15 26 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers