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
0.1407 2.1441 -0.8677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 0.9643 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6404 0.2678 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 0.9167 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0608 0.0344 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1362 -1.0413 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9869 -0.9277 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 -1.0468 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 -1.1343 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0486 -2.1856 0.8338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0801 0.1533 0.3985 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1083 0.5258 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4626 0.2787 0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5436 0.5889 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8120 0.3681 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0502 -0.1452 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9429 -0.4512 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6561 -0.2425 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 0.5955 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4909 0.0849 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 1.9518 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7218 0.2005 -2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8966 -1.8125 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 -1.5047 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -1.8550 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 1.6190 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 -0.0892 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 1.0019 2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6609 0.6126 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0329 -0.3301 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0804 -0.8603 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 -0.4900 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0961 0.8897 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9463 0.9187 1.0285 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