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
0.0580 -2.2824 -0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6493 -1.5117 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 -1.2611 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5824 -0.6538 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 0.5120 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 1.4890 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 0.9454 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3228 -0.1389 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9626 0.2501 1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 1.3351 1.9601 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0396 -0.7764 1.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 -1.0423 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 -0.3159 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6406 -0.4525 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6863 0.2208 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4466 1.0414 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 1.1893 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 0.5104 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8343 0.0732 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6554 -2.1761 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 -1.3308 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9894 0.5564 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 2.4945 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5955 1.6460 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 -0.4930 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4764 -2.1224 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2513 -0.8307 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9232 -1.0805 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7044 0.1040 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2448 1.5704 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9104 1.8366 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1091 0.6752 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3193 0.6681 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4555 -0.6495 -0.2835 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