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
    2.2034    0.3156   -2.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -0.0623   -1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9723   -0.3612   -0.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -0.7365    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -0.7003    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.9806    2.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -0.2770   -0.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.1118   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    1.1695   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    1.3958   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    2.8015   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    0.3250    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -0.9707    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -1.1783    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462   -2.0488    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -0.2948   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590   -1.0149    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    2.0343   -0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    2.7874   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    3.1633    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    3.4202   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782    0.5177    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -2.2100    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -1.7577    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4216   -2.2361   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -2.9894    0.7906 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