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
-0.1486 2.2974 0.3059 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6293 1.3366 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0507 1.0737 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 1.2029 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1782 0.6287 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0086 -0.6601 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7761 -0.9999 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -0.4027 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6476 -0.8010 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 -1.9625 -1.4186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 0.3361 -0.9916 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 0.4506 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 0.0340 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8765 -1.2782 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 -1.6972 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1398 -0.7891 1.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 0.5296 1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 0.9348 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 0.0389 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 1.6841 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4066 2.1457 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 1.1900 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 -1.3635 1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 -2.0025 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6517 -0.5885 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7305 -0.1222 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8328 1.5199 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 -2.0406 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0339 -2.7225 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7856 -1.1288 2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1135 1.2064 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6497 1.9822 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5400 -0.1672 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4052 0.1350 -0.7128 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