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
    2.0853    0.7821   -2.4788 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    0.2333   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -0.0881   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -0.6488    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360   -0.7141    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.1825    1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -0.1574   -0.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927   -0.0467   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -1.1579   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -1.0348    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -2.2041    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    0.2057    0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    1.3421    0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    1.1798    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    2.7089    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    0.0882   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -0.9879    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -2.1613   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939   -3.1288    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -2.2392    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -2.2181   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096    0.3445    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988    2.0754    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    3.3213    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    3.1178   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615    2.5706    1.1672 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