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
    0.3090    1.4972   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.2757   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -0.0695    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -1.2968    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    1.0322   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    0.7865    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852    1.8498    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714   -0.4363    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -0.6467    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477   -0.3223   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -1.3714   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -1.1145   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334    0.1776   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960    1.2300   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    0.9474    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -2.1308    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -1.6397    0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608    1.5116   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    1.8246    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -0.5420   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581   -1.6532    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -2.3943   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -1.9323   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    0.3526   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759    2.2385    0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    1.8260    0.2882 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