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
   -0.8604    1.1137   -0.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -0.1666   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -0.9303   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221   -2.2232   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -0.2256   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    0.6684    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    0.7593    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6633    1.4721    0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -0.7183   -0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -0.0444    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    1.3025    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589    1.8606    0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    1.0390    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -0.3299    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -0.8353    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -2.7999   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -2.8035   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -0.9780   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856    0.3396   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    1.7350    1.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -1.7915    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    1.9983    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    2.9498    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2593    1.4792    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439   -0.9391    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -1.9319   -0.0624 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