Monomers

2-benzyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

Identifiers

IUPAC name
4-benzyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
InchI
InChI=1S/C16H15NO2/c18-15-13-11-6-7-12(8-11)14(13)16(19)17(15)9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2
InchI Key
QKZKKFXTPSCYQI-UHFFFAOYSA-N
SMILES
O=C1C2C3C=CC(C2C(=O)N1Cc1ccccc1)C3
Canonical SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)CC4=CC=CC=C4
Isomeric SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)CC4=CC=CC=C4
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C16H15NO2
Heavy Atom Count
19
Molecular Weight
253.301
Exact Molecular Weight
253.1103
Valence Electrons
96
Radical Electrons
0
tPSA
37.38
MolLogP
1.9937
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
2
Aromatic Carbocycles
1
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
3
Aromatic Rings
1

MOL File


     RDKit          3D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.3371    1.9053    1.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    1.1403    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    1.4636    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896    1.2507    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.1803    1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -0.9765    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -0.0927   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.4052   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -0.6827   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519   -1.8639   -0.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -0.1910    0.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -0.9307    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -0.6941    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653    0.3534    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    0.5571   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432   -0.2667   -1.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -1.3129   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -1.5155   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    1.1510   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.4715   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427    1.9738    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -0.5259    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -2.0342    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -0.4590   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968    0.8082   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -0.6487    2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -2.0291    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    1.0254    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    1.3738    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -0.0799   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -1.9955   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956   -2.3312   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7967    0.9246    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7618    2.0067   -0.9142 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  7 19  1  0
 11  2  1  0
 18 13  1  0
  8  3  1  0
 19  4  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
 12 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 19 34  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers