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
-0.8189 -0.8238 -0.9671 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8052 0.2348 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0544 0.9260 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1921 2.0286 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3070 0.2823 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4180 -1.0490 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 -1.4377 0.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4853 -1.8830 -0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4029 0.7563 0.1796 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6914 0.1970 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7398 0.6819 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0180 0.1947 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3069 -0.7734 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2871 -1.2589 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 -0.7650 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3456 2.5286 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1650 2.4868 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1717 0.9075 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 0.1857 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5788 -2.7933 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3470 1.6654 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 1.4398 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8352 0.5822 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3177 -1.1368 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4714 -2.0119 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2162 -1.1648 -1.6076 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