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
    2.3138   -1.7246    1.5429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573   -0.9833    0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -0.7792    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    0.0456   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    0.4517   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    1.2540   -2.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -0.1913   -0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.0858   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -1.1541   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -1.0149   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -2.1400   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    0.2198    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    1.2853    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    1.1233    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320    2.6534    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942   -1.2563    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    0.3954   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -2.1151   -0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -2.4856    0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -1.7790   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245   -2.9970   -0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467    0.3625    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    1.9672    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    2.6745    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    2.9573    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368    3.3160   -0.0268 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