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
    1.9376    2.3622    1.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186    1.4018    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    1.2375    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188    0.0807   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235   -0.5605   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -1.6836   -1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    0.2715   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997    0.0311    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718    1.0915   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543    0.9062   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    2.0507   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -0.3668    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -1.4565    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -1.2192    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877   -2.8367    0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    1.9434    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963   -0.2758   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    2.0933   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6305    2.0090    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    3.0207   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    1.9866   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4275   -0.5831    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808   -2.0794    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0672   -2.8462   -0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -3.5532   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306   -3.0249    1.4106 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