Monomers

[4-(3-Methylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate

Identifiers

IUPAC name
[4-(3-methylidene-2,5-dioxopyrrolidin-1-yl)phenyl] acetate
InchI
InChI=1S/C13H11NO4/c1-8-7-12(16)14(13(8)17)10-3-5-11(6-4-10)18-9(2)15/h3-6H,1,7H2,2H3
InchI Key
FQVZMEVYCFACKE-UHFFFAOYSA-N
SMILES
CC(=O)Oc1ccc(cc1)N1C(=O)CC(=C)C1=O
Canonical SMILES
CC(=O)OC1=CC=C(C=C1)N2C(=O)CC(=C)C2=O
Isomeric SMILES
CC(=O)OC1=CC=C(C=C1)N2C(=O)CC(=C)C2=O
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C13H11NO4
Heavy Atom Count
18
Molecular Weight
245.234
Exact Molecular Weight
245.0688
Valence Electrons
92
Radical Electrons
0
tPSA
63.68
MolLogP
1.4314
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
1

MOL File


     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
    5.9198    0.4434   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757    0.5686   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    1.6371   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.5414   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076   -0.4977   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1904   -1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -0.1204   -1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769   -0.3667   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -0.6764    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.7434    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -0.2966    0.1174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.3783    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -2.5552    0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2226   -0.8995    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109    0.5636    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988    1.4368    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    0.8804    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563    2.0432   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    1.4345   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1418   -0.2761   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046    0.1790    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    0.0085   -2.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    0.1233   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -0.8689    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -0.9861    1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -1.3506    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158   -1.2113   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1099    1.1480    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692    2.4926    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 15 17  1  0
 17 18  2  0
 10  5  1  0
 17 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 14 26  1  0
 14 27  1  0
 16 28  1  0
 16 29  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers