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
    0.5510    1.3455    2.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    0.8030    1.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    1.2403    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    0.4495   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -0.5882   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -1.5213   -1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.3538    0.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -1.1223    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.6471    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -1.3097    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -0.8918   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    0.1936   -1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    0.8608   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    0.4335   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    0.6315   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    2.1118    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745   -1.1444    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762   -2.1772    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -2.1551    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761   -1.3946   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    0.5588   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    1.7082   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    0.9031   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367    1.0950   -0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -0.3499   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753    1.3208   -1.6283 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