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
    2.2653   -1.6103    1.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -0.8709    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.6209    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.2254   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6870    0.5697   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.3590   -1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -0.1114    0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -0.0096    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    1.0580    0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    1.1380    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    2.2876    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    0.1063    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.9890   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413   -1.0200   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -2.0624   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510   -1.0468    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    0.5961   -1.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    1.8399    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    3.2296    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    2.4954    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    2.1471    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682    0.1292   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.8827   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8844   -2.9148   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -2.3848   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -1.6576   -2.1244 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