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
   -0.5530   -1.3844    0.1480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.1416    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    0.4952    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    1.7830    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0473   -0.4555    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031    0.0134    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    1.1984    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4925   -0.9003    0.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    0.6086    0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    0.0924   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    0.9835    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.5316    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566   -0.7726   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179   -1.6473   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -1.2206   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    2.4339    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    2.2852    0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -1.1486   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -1.1767    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708   -0.6522   -0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    1.6612    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    2.0294    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0589    1.2360    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -1.1729   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -2.7038   -0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287   -1.9752   -0.4336 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