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
    0.1202   -1.3382   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -0.8366   -0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -1.0689   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287   -1.8177   -1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -0.5870    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571    0.8710    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    1.6533    1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    1.3639   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -0.1075    0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    0.1292    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -0.6192   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228   -0.3205   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463    0.7536   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    1.5372    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    1.2060    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -2.0460   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -2.2024   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397   -0.7974    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -1.0838    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4468    2.2426    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2124    0.2952    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -1.4916   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -0.9341   -1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2984    0.9852   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657    2.3921    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    1.8216    1.5615 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