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
    1.9897    0.0330    2.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    0.0683    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.1609    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    0.1674   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    0.0783   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    0.0618   -2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    0.0167    0.2398 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -0.0496    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -1.1756   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -1.1990   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562   -2.4939   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -0.0500    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    1.0943    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    1.1144    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    2.3568    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    0.2236    1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    0.2337   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -2.0939   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -3.2763    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -2.6826   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -2.4880   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -0.0836   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795    2.0357    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    3.0638    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    2.8560   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4094    2.0279    1.1598 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