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
    2.4627    2.0242   -0.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.8713   -0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    0.3435   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318   -0.9223    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -1.2678    0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -2.3989    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968   -0.1364   -0.0899 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -0.0142   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    1.2029   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    1.3186    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611    2.6725    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    0.1671    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -1.0670    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4191   -1.1354    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -2.3450    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250    0.8849   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445   -1.6088    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    2.1275   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816    3.3134    0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    3.1252   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051    2.5738    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    0.2460    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -2.1230    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -2.4984   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -3.1805    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4103   -2.1735    0.9138 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