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
-0.4928 2.3391 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6423 1.0769 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 0.4680 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0489 0.9058 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0931 0.0428 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 -1.1804 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9464 -1.1601 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 -0.9934 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 -1.1594 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 -2.2455 -0.9209 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 0.0965 -0.7257 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 0.3161 -1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 0.2442 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0732 1.3848 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 1.3588 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8851 0.1679 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 -0.9885 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2780 -0.9419 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0994 0.2724 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 0.5369 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 1.9490 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7684 0.3263 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7326 -2.0093 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9366 -1.9136 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 -1.6736 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4810 -0.4440 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2986 1.2996 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5255 2.3101 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5734 2.2678 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7872 0.1089 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 -1.9221 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8895 -1.8295 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0685 0.4221 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2264 0.5674 -1.6403 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