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
    2.3781    0.9134   -2.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7012    0.3177   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0613    0.0072   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -0.6182    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -0.7615    0.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -1.2994    1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -0.1591   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.0681   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.0917    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103    1.2502    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    2.4951    1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679    0.1963    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -0.9579   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -1.0852   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662   -2.0710   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    0.2400   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   -0.9661    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    1.8928    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    3.3003    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    2.3154    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1864    2.7232    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    0.3118    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -1.9800   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6480   -2.8432   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -2.5074   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -1.7382   -1.1418 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