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
   -0.2677   -0.5299   -2.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -0.5511   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -0.9062   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -1.2142   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7342   -0.9190    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    0.4332    1.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    1.4858    0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    0.5816    2.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827   -0.2318    0.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    0.1278    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    0.1087   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    0.4873   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    0.8817    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3751    0.9084    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715    0.5356    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -1.4879   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.2176   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -1.3927    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -1.5584    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3671    1.5257    2.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278   -0.2957    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -0.1849   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320    0.4693   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685    1.1853    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    1.2094    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    0.5497    2.1227 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