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
    2.1328   -2.5106   -0.8263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -1.4226   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -1.0500   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862    0.1833    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.6997    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.8461    0.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -0.3080   -0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -0.1372   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    1.1045   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.3283   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    2.6571   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    0.2965    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -0.9738    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -1.1278    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7954   -2.0776    0.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -1.6711   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755    0.7684    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    1.8935   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    3.3681   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    2.6369   -1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    3.1099    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396    0.4352    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -2.1108    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -2.6929   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588   -1.5917    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -2.6534    1.5805 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