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
-0.5555 2.5666 0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6825 1.3270 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5958 0.6366 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0410 0.8929 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 0.6527 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2744 -0.6563 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 -1.3019 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4767 -0.8597 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 -0.8741 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6106 -1.8590 1.4818 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0369 0.3667 0.7571 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2621 0.5184 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 0.2556 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3814 -0.1013 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5106 -0.3486 -1.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7682 -0.2523 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8708 0.1035 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7305 0.3449 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 -0.4035 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3574 0.8039 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4654 1.7813 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5470 1.4134 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4685 -1.1748 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 -2.3415 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0218 -1.4129 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2425 1.5682 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 -0.1431 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 -0.1775 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4477 -0.6246 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6598 -0.4464 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8742 0.1686 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 0.6182 2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7251 -0.4432 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2982 -0.5979 -2.2660 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