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
    0.3182   -0.0892    2.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548   -0.3529    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -0.7034    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.7860    1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -0.9799   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    0.2789   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    0.7168   -2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    1.0391   -0.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.2854   -0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    0.0657    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    0.6309    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    0.9171    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    0.6615    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194    0.0943   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.1911   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -1.0420    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -0.5906    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -1.6093   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011   -1.5940   -0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2268    1.9862   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -0.5459   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.8739    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    1.3708    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3760    0.9047    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282   -0.1241   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.6463   -1.9420 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