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
0.5367 -1.7129 -1.8918 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6400 -0.9104 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 0.2504 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -0.1164 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7433 1.1539 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6072 1.7724 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8343 0.8931 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4098 0.8389 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6931 -0.2003 1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7222 -0.3873 2.5183 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0530 -0.9710 0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2913 -1.6890 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 -0.8417 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0823 -0.8087 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1874 -0.0377 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7517 0.7404 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1704 0.7149 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0572 -0.0602 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3122 -0.4748 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2240 1.0363 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -0.8828 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2774 1.4603 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 2.7574 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 1.0447 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 1.8126 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 -2.0523 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 -2.5618 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6189 -1.4286 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6409 -0.0224 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6278 1.3576 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5757 1.3065 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 -0.0856 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3829 -0.6179 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 -1.2778 0.7711 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