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
    5.9905   -0.4844   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012   -0.2378   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862    0.7532   -1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.0531    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -0.8108    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -1.2712   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -0.9722   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -0.2283    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    0.2291    1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940   -0.0615    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    0.0661    0.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -0.5948   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -1.7456   -1.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1180    0.2754   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477    1.0164    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533    1.5226    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236    1.0633    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620    1.8750    1.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4439    0.4144    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -1.3309    0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767   -0.5839   -1.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -1.8510   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -1.3433   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    0.8154    1.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.3035    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9668    1.0203   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0547   -0.3081   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412    2.0517    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0826    1.4706    0.8562 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