Monomers

1-Benzyl-3-methylenepyrrolidine-2,5-dione

Identifiers

IUPAC name
1-benzyl-3-methylidenepyrrolidine-2,5-dione
InchI
InChI=1S/C12H11NO2/c1-9-7-11(14)13(12(9)15)8-10-5-3-2-4-6-10/h2-6H,1,7-8H2
InchI Key
OGHZHVONWMXUPW-UHFFFAOYSA-N
SMILES
O=C1CC(=C)C(=O)N1Cc1ccccc1
Canonical SMILES
C=C1CC(=O)N(C1=O)CC2=CC=CC=C2
Isomeric SMILES
C=C1CC(=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
    1.1575   -1.1506    2.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -0.7799    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.4403    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -0.3795   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762   -0.3375   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262    0.6145   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    1.5554   -1.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.3434    0.5861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    1.1500    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    0.6578    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -0.4546   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -0.8747   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.1860   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396    0.9220   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    1.3446    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495   -2.3255   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -1.7374    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    0.4933   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -1.1302   -1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.2062    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    1.1498    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -1.0322   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -1.7587   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056   -0.5319   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452    1.4575    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    2.2246    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8  2  1  0
 15 10  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers