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
    0.0568    1.5070   -0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126    0.4706   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.5809   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4942   -0.4417   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    1.9507   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811    2.5932   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    3.1393    0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844    2.6054    0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -0.7719   -0.3479 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.9768    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -2.3123    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.6301    1.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -1.6512    1.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158   -0.3485    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -0.0318    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -1.4508   -1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486   -0.2721   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3811    1.8842   -1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    2.6012   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019    2.4674    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -1.6269   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -3.1058    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -3.6813    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595   -1.9357    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    0.4481    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    0.9889    0.3816 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