Monomers

1-(3,5-Dimethylphenyl)-1H-pyrrole-2,5-dione

Identifiers

IUPAC name
1-(3,5-dimethylphenyl)pyrrole-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-8-5-9(2)7-10(6-8)13-11(14)3-4-12(13)15/h3-7H,1-2H3
InchI Key
PECLZIRCLUPWGS-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)N1c1cc(C)cc(c1)C
Canonical SMILES
CC1=CC(=CC(=C1)N2C(=O)C=CC2=O)C
Isomeric SMILES
CC1=CC(=CC(=C1)N2C(=O)C=CC2=O)C
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C12H11NO2
Heavy Atom Count
15
Molecular Weight
201.225
Exact Molecular Weight
201.079
Valence Electrons
76
Radical Electrons
0
tPSA
37.38
MolLogP
1.7328
H Bond Acceptors
2
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

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.9136   -2.2606   -1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -1.3645   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -1.2006   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -0.1387    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.4512    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367    1.4643    1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8078   -0.3203   -0.1024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143   -0.0734   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -1.0199    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8073   -0.7988    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420   -1.7991    1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435    0.3982    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5155    1.3553   -0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    1.0913   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872    2.6408   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -1.8470   -0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.2077    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -1.9668    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -2.3941    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -2.4148    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064   -1.2537    1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.5922    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    1.8509   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402    3.2386   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    3.1885   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    2.3731   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  7  2  1  0
 14  8  1  0
  3 16  1  0
  4 17  1  0
  9 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 14 23  1  0
 15 24  1  0
 15 25  1  0
 15 26  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers