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
    1.2010   -1.6425   -2.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -0.8743   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6989    0.0483   -1.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    0.6903   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    0.2262    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6246    2.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833   -0.7589    0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -1.5016    0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -0.8044    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    0.4152   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    1.0525   -0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.4958   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -0.7245    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -1.3576    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8210    1.7185    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    0.1697   -2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042   -2.5154    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.6313    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    0.8711   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7170    2.0156   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346    0.9773   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041   -1.1580    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -2.3272    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    2.1872   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    2.5123    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    1.2909    0.9138 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