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
-0.1882 -1.8849 -0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5704 -0.7074 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0167 -0.4285 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8357 -1.4389 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5711 0.9204 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0495 0.8720 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6085 0.7880 -1.2709 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8766 0.9175 0.9674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 0.2878 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 0.1587 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5822 1.3214 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 1.2837 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6047 0.0745 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 -1.1003 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -1.0112 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4762 -2.4604 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9048 -1.2937 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2195 1.5461 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2617 1.3568 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 0.2857 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 1.2691 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0653 2.2775 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 2.1893 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6689 -0.0016 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3306 -2.0695 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 -1.9407 0.0246 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