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
-0.2614 -1.6016 -1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 -0.7579 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -0.7660 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3903 -1.6654 -1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6305 0.2215 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 0.0581 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -1.0638 0.1415 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 1.0799 -0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 0.1657 0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7036 0.2522 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1793 1.3737 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 1.5506 1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4686 0.6466 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0024 -0.4543 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6437 -0.6275 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7722 -2.3633 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 -1.7074 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3653 0.1127 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3874 1.2519 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7705 0.8481 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3387 0.8449 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4520 2.1211 1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8780 2.4311 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5316 0.7500 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 -1.1920 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3413 -1.5090 -0.6018 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