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
    2.1606   -2.0826    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -1.0851    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.7215    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    0.4082   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    0.8634   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    1.8974   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -0.0880    0.0365 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.0282    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -1.1723   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -1.1224   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -2.4073   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030    0.1031   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    1.2568    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    1.1754    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087    2.5898    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   -1.3181    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.9175   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -2.1143   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -2.4675    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543   -2.4637   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433   -3.2531   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.1574   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    2.0764    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    2.7491    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563    3.3885    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    2.7411   -0.7013 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