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
    2.3928    0.1728    2.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -0.0637    1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -0.2848    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -0.5008   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -0.4293   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512   -0.5855   -2.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113   -0.1540   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -0.0145    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    1.1828   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    1.3310   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    2.6166   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    0.2254    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -1.0068    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.1137    0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -2.2076    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -0.2728    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808   -0.6913   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    2.0562   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    2.7727   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6259    3.4296   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639    2.7096    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573    0.2876    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -2.0529    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -2.2605    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -3.0951    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905   -2.0508    0.1485 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