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
   -0.0354   -2.0300   -0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.9189   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -0.9534   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -2.1191   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    0.2416   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0405    0.7197    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    1.5970    1.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    0.0873    1.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    0.2412   -0.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    0.3257   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -0.6260   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -0.5055   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    0.6086    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625    1.5720    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    1.4529    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480   -3.0318   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987   -2.1986   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    0.0435   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.1129   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4408    0.6118    2.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.1629   -0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0773   -1.5002   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4777   -1.3024   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    0.7340    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7584    2.4570    1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    2.2177    0.9071 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