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
    2.1675   -2.5797    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -1.4204   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -1.0725   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0663    0.2223   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    0.7980   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    2.0264   -0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -0.2379   -0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748   -0.0682   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    1.1851    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    1.3316    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    2.7458    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    0.2572    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -1.0051    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4902   -1.1464    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839   -2.1770    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992   -1.7879   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    0.7768   -0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    2.0803    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    3.2415    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    3.2136   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1363    2.7831    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    0.4318    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855   -2.1466   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -3.0656   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -2.4063    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951   -1.9798   -0.4593 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