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
    2.1432   -0.8791    1.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032   -0.4435    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9710   -0.2682    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    0.2344   -0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002    0.4399   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    0.9037   -2.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.0127   -0.2391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734    0.0232   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -1.1700   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626   -1.1739   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4308   -2.4591   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3697   -0.0007   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    1.1768    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    1.2081   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    2.4579    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -0.5296    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    0.4560   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -2.1001   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -3.2069   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905   -2.8433    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2964   -2.2753   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639   -0.0073   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    2.1121    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    3.2181   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    2.2963    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    2.8179    1.2770 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