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
    0.7616   -2.2912   -0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -1.0385   -0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854   -0.3301    0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813   -0.8985    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -1.2331   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1352   -0.0625   -1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251    1.0524   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    1.0773    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    1.1822   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    2.1687   -1.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787   -0.0651   -0.7595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.3306   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -0.1589   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -1.1975    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -1.0220    1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    0.2265    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    1.2715    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    1.0631   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    0.3960    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -0.3361    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089   -1.6417    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -2.2160   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.0238   -2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    1.9851   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4723    1.7910    1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    0.3591   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -1.3637   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234   -2.1838    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935   -1.8282    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4375    0.3225    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    2.2295    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    1.8861   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    0.2246    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    0.9381    1.9839 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