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
0.3090 1.4972 -0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 0.2757 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9761 -0.0695 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2730 -1.2968 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 1.0322 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3397 0.7865 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0852 1.8498 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9714 -0.4363 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5001 -0.6467 0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8477 -0.3223 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7349 -1.3714 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0793 -1.1145 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5334 0.1776 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6960 1.2300 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 0.9474 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -2.1308 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2860 -1.6397 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6608 1.5116 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6216 1.8246 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -0.5420 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2581 -1.6532 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3486 -2.3943 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7651 -1.9323 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6070 0.3526 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 2.2385 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 1.8260 0.2882 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