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
   -0.1526    1.4012    1.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.5572    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304    0.2388    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136    0.8868    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438   -0.7598   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -1.0953   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -1.9976   -1.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -0.5829    0.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.1109    0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013    0.0770    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3993   -0.4784   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -0.3438   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    0.3413   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    0.9011    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.7510    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    0.8023    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    1.6322    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -0.4039   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -1.6966    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615   -0.5596    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -0.8442   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8588   -1.0374   -1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -0.7966   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588    0.4542   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.4530    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    1.2110    1.8344 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