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
    0.6652    1.3475   -0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    0.1273   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823   -0.4717   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -1.7438   -1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    0.3723   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.0056    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    0.8425    1.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811    1.8276   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -0.6528   -0.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166   -0.1936    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6683   -1.1157    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866   -0.7070    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    0.6409    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    1.5954    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0503    1.1323    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -2.4798   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -2.1264   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012    1.1110   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145   -0.2805   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821    1.8980    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -1.7093   -0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -2.1596    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916   -1.4615    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1272    0.9656    1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233    2.6482    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    1.9165    0.0220 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