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
    0.8876   -1.4959    2.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078   -0.9370    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -0.1818    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673    0.2556    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.2039   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    0.0259   -1.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.9385    0.1087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -1.5363   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335   -0.6103   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    0.2500   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.1067   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    1.1426   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    0.2689    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.5919    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297    1.0695   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.0148    2.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067   -1.8756   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -2.4265    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    0.2753   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.7661   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    1.8107    0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963    0.2924    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -1.2629    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.1216   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    0.9411    0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    0.7491   -1.4454 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