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
    2.1405   -0.1306   -2.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.1136   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9729   -0.1254   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -0.1009    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -0.0715    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979   -0.0443    2.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899   -0.0801   -0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681   -0.0584   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -1.2205    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -1.1315    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -2.3918    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.1044    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    1.2490    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577    1.1771   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    2.5731   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264   -0.1507   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -0.1013    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1353   -2.1826    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -3.1112    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -2.8113   -0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901   -2.2127    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.1420    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.0873   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7299    2.7796   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316    2.5690    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    3.3569    0.2571 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