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
    1.2799   -2.5216   -0.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -1.3571   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115   -0.6295   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    0.5381   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    0.6771    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.6864    1.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -0.5185    0.6472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.8883    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -0.4800    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    0.1796   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250    0.5520   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717    0.2362   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -0.4272    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850   -0.7848    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    1.5767   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405   -1.0539   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614   -1.9765    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -0.3638    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402    0.4262   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    1.0716   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516    0.5219   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9077   -0.6486    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -1.3142    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8156    1.2539    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714    2.5217    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255    1.7227   -1.2498 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