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
    0.3202   -1.3239   -1.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -0.4957   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.2366   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -0.8855   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4856    0.7250    0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.7716    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    1.4733   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6982    0.0677    1.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.1845    0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.0075   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    0.7953    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    0.7379    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812   -0.1461   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7910   -0.9299   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -0.8301   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -0.7356   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -1.6068   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    0.4810    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    1.7601    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -0.2583    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    0.8683    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    1.5074    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    1.3689    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719   -0.2031   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385   -1.6258   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -1.4714   -1.6505 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