Monomers

1-benzyl-3-methyl-2,5-dihydro-1H-pyrrole-2,5-dione

Identifiers

IUPAC name
1-benzyl-3-methylpyrrole-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-9-7-11(14)13(12(9)15)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InchI Key
KOQFJKQRPZRORH-UHFFFAOYSA-N
SMILES
O=C1C=C(C(=O)N1Cc1ccccc1)C
Canonical SMILES
CC1=CC(=O)N(C1=O)CC2=CC=CC=C2
Isomeric SMILES
CC1=CC(=O)N(C1=O)CC2=CC=CC=C2
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
1.5017
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
    1.0779   -1.8035   -2.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901   -1.0732   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028   -0.2641   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    0.3764    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    0.0412    0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    0.4953    2.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -0.8612    0.1775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541   -1.4591    0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -0.6209    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195    0.3673    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    1.1024    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746    0.9081   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -0.0828   -1.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -0.8253   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    1.3004    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.1937   -1.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -2.4816    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -1.5347    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.5438    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4910    1.8729    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.4904   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836   -0.2534   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8407   -1.5873   -1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    2.1221   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    0.7098    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    1.7108    1.4011 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
  7  2  1  0
 14  9  1  0
  3 16  1  0
  8 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 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