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
    2.1949   -1.3406    1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -0.7449    0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342   -0.5411    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    0.1361   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    0.4219   -1.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    1.0413   -2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -0.1288   -0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -0.0849   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.1187   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    1.2328   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    2.5748   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    0.1245    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.1044    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -1.1782    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -2.2377    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522   -0.9207    1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    0.4190   -1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    1.9844   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    2.6642   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    2.6200    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049    3.3586   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.2713    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -2.1566    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350   -2.3927   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2749   -1.9646    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -3.1723    0.8230 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