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
    2.2736   -2.1716    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -1.1108    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -0.6901    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    0.4765   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    0.9222   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    2.0348   -1.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -0.0686   -0.0243 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940   -0.0288   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.1502   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.2219   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    2.5292   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    0.0794   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.1426    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -1.1531    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -2.3754    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -1.2828    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    1.0296   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    2.0804   -0.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    2.4317   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    2.8452    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    3.3078   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    0.0793   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -2.1201    0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -2.6861    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -3.2200   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285   -2.1384    0.0888 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