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
   -0.5555    2.5666    0.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    1.3270    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    0.6366   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    0.8929   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303    0.6527    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744   -0.6563    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.3019   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -0.8597   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -0.8741    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106   -1.8590    1.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    0.3667    0.7571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621    0.5184    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.2556    0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -0.1013   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.3486   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682   -0.2523   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    0.1035    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.3449    1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489   -0.4035   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    0.8039   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654    1.7813   -1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470    1.4134    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -1.1748    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -2.3415   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -1.4129   -1.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    1.5682    1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.1431    2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -0.1775   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.6246   -2.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598   -0.4464   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.1686    0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    0.6182    2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251   -0.4432   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -0.5979   -2.2660 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