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
    5.9560    0.2176   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5035    0.4023    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058    1.5047    0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491   -0.6306   -0.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -0.5308   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -0.7017    1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -0.5915    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -0.3191   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1899   -0.1494   -1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -0.2561   -1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -0.2036   -0.1147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -1.0535   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415   -1.9689   -1.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -0.7102   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    0.6181    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    1.4178    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731    0.8153    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    1.7684    1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    1.2448   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235   -0.2513    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697   -0.3748   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -0.9165    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -0.7254    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    0.0658   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537   -0.1284   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8828   -0.5618   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083   -1.4575    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    2.3563    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    1.1204    0.3921 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