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
    2.4188    1.6989    1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    0.8005    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.4234    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -0.5687   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -0.8832   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -1.7829   -1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.0269   -0.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    0.0008   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -1.1471    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -1.1725    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5182   -2.4340    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010    0.0336    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    1.2195    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002    1.1942   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    2.5346    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    0.8628    0.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565   -1.0614   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -2.0875    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -3.2642    0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -2.6181    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -2.4861   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    0.1083    0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    2.1503   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    2.3488    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    3.0461   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994    3.1108    0.9143 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