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
    2.4787   -0.5914   -2.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   -0.4772   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614   -0.5516   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -0.3825    1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -0.1829    1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    0.0156    2.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.2447    0.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -0.0951    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -1.1459    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671   -0.9750   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -2.1230    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627    0.2946   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024    1.3669   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368    1.1585   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162    2.7374   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -0.7277   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -0.3891    1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061   -2.1200    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444   -2.9564    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638   -1.8950    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694   -2.4654   -0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538    0.4113   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    2.0099   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    3.3512    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    2.7321   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955    3.2454   -1.3532 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