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
    0.0766   -0.4925    2.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4338   -0.4006    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -1.1094    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9065   -0.5283    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9967   -1.3916    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503   -1.2539   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011   -0.2629   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -0.8923   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638    0.0623   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.4960   -2.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    0.4246    0.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0176    1.4795    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    0.9465    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    1.7864    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.3417    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    0.0127   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -0.8342   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -0.3778   -0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    0.6527    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -2.1825    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -0.2445    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6183   -2.0099    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7370   -1.7751   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    0.2398   -2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375   -1.8447   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    2.3272   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    1.8772    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    2.8344    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614    1.9881    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243   -0.4034   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -1.8793   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.0344   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783    1.3090    0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176    1.1395    0.2483 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