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
   -0.1860   -1.6087    1.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -0.8568    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -1.1483   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958   -1.1797    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -1.3403   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   -0.2051   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    0.7054   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    0.1085   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    0.9615   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    2.0197   -1.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.3851    0.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    1.0331    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    0.6216    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389    1.0803    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    0.6577    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977   -0.2420   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -0.6989   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -0.2758   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    0.3219    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -2.0438   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0108   -1.8033    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   -2.2469   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    0.0006   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    1.7482   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -0.2128   -1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    2.1103    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    0.7366    2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7545    1.7823    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    1.0180    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129   -0.5748   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -1.4121   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320   -0.6641   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    0.5258    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    0.6969    1.4471 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