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
    0.0565   -1.6855    1.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021   -0.7858    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -0.6306    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467   -1.4673    1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    0.4072   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.4492   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.5515   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955    1.6197   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    0.0883    0.0801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    0.1053    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -0.6354    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -0.5653    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    0.2298    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    0.9946   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    0.9152   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -2.2472    1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -1.4676    1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    0.2299   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152    1.4015    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    1.7214   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    0.8281   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603   -1.2843    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -1.1447    1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5976    0.3220   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    1.6454   -1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    1.5078   -1.4868 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