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
    2.2701    0.9576   -2.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    0.4595   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.2275   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.3176    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.4655    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809   -0.9428    1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168    0.0196   -0.1305 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.0200   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3028   -1.1523    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797   -1.1893    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   -2.4590    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    0.0023    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    1.1943   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.1599   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    2.4778   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    0.4696   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9899   -0.5873    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -2.0644    0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -3.2374   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -2.7590    1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -2.2317    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    0.0202    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1691    2.0785   -0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    3.0397    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5659    2.2205   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    3.0594   -1.1874 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