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
    0.3686   -0.4739    1.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -0.2084    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -0.2700   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.0163   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.5934    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -0.6063    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720   -1.1957   -0.9304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232    0.0804    0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    0.1158   -0.6281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    0.2151   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    0.2956    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6284    0.3964    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.4161    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    0.3349   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    0.2374   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.2312   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -0.0255   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    0.0652    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -1.6628    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    0.5611    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    0.3226   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.2990    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8844    0.4566    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277    0.4979    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9752    0.3521   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    0.1750   -2.2518 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