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
    2.6297    2.0309    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    0.7887    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    0.2026    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839   -1.1028    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -1.4380    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -2.6002    0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -0.2245    0.1237 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015   -0.0709    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    1.1596   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    1.3560   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    2.7355   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619    0.2724   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513   -0.9977    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828   -1.1244    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -2.1452    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    0.7577    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928   -1.8292    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    2.0688   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787    3.4258    0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    2.6903   -0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326    3.0658   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    0.3797   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -2.1157    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -2.8671   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -2.6323    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8229   -1.7856    0.0794 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