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
    0.1324   -1.9313    1.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -0.7830    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -0.4716    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -1.2580   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443   -0.8048   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    0.4456   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7518    0.8536   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690    0.9658    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    1.3534    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    2.4013   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    0.4016    1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4794    0.5766    1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384    0.2335    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8728    0.3471    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    0.0357    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -0.4060   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2664   -0.5226   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.2100   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.5017   -1.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -0.5314    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -2.3062   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867   -1.4143    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103    1.0863   -0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    1.6494   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    1.6245    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -0.0606    2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6899    1.6234    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033    0.6928    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.1275    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3948   -0.6541   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -0.8739   -2.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -0.3014   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279   -0.8763   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127   -0.5109   -1.3348 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