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
Resources
cid=

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
    0.6675    1.1999    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552   -0.0662    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -0.7025    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2506   -1.9997    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    0.1242    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    1.0554   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    1.0619   -1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    1.9284   -0.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379   -0.7627    0.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -0.2177   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -1.1409   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876   -0.7659   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545    0.5598   -0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    1.4703   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327    1.0845   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -2.6302    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -2.4595    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    0.7289    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993   -0.5433    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    2.3902   -1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.8303    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -2.1945    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8982   -1.5067   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    0.8691   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    2.5286   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    1.8188   -0.3541 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