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
    2.5309    0.2482   -2.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    0.2203   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063    0.2959   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    0.2437    0.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165    0.1302    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    0.0530    2.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    0.1149    0.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    0.0077   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    1.0874    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    1.0017    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    2.1164    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -0.1491   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -1.2295   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -1.1477   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -2.4424   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459    0.3825   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    0.2811    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    2.0231    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    2.9666    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163    1.7486    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    2.3710   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -0.2132   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -1.9868   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1323   -2.0759   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6293   -3.1590   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -2.8888   -0.0920 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