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
    0.1865   -2.6137    0.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -1.4859    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -1.0920    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -1.5213    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -0.9630   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.3467   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790    0.7018    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.4255    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    0.7565   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149    1.8673   -0.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.3789   -0.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256   -0.4554   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   -0.1228   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    1.1954   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906    1.5306   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7604    0.5511    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.7590    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -1.0847   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -0.5295    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -1.3587    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -2.5401    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -1.4938   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    1.0509   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089    1.6323    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    0.9096    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -1.4755   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    0.2871   -2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2270    2.0049   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    2.5483   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6886    0.8184    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -1.5322    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -2.1126   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -0.6525    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306   -0.5770    2.1641 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