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
   -0.2225    0.2426    2.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -0.0806    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -1.0540    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -0.5235    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941    0.9498    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    1.0113   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -0.3368   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -1.0598   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -0.2086   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -0.0712   -2.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    0.3993   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    1.3453   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.6910   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -0.6729   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -1.2025   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298   -0.3946   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    0.9848   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    1.4821   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -0.9975    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330   -2.0519    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -0.7687    2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345    1.7022    1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    1.9327   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.4276   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452   -2.0793   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573    2.0224    0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.9242   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -1.3287    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -2.2661   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539   -0.7904   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606    1.6344   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296    2.5726   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9306   -2.0798    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879   -0.5002    0.2604 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