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
    2.5319    2.0614    0.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7492    0.8266    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    0.2666    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -1.0147   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498   -1.4018   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -2.5628   -0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -0.2094   -0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -0.0621   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -1.1298    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -0.9924    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -2.1617    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    0.2515    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677    1.3314   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.1514   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    2.6588   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9891    0.8428    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751   -1.7089   -0.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -2.0886    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035   -1.8047    0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -2.5801    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -2.9395   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    0.3375    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    2.0390   -0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219    3.0281    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    2.5006   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    3.3609   -0.9759 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