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
-0.4934 -2.4447 -1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 -1.6779 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 -1.0718 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3541 0.0870 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 0.4184 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8276 0.8205 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4457 0.8951 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 -0.4993 1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 -0.4384 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 0.2190 2.6267 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 -1.2389 0.7231 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 -1.5669 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 -0.5485 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 -0.7246 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 0.2444 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8402 1.3518 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 1.5038 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8826 0.5440 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6967 1.2424 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 -1.8833 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0723 0.0366 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5743 0.3276 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7236 1.0588 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2837 1.5913 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4607 -1.0894 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9487 -1.6034 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 -2.5678 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2077 -1.5925 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5119 0.1265 -3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4193 2.1246 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0187 2.3890 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7037 0.6661 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 2.2165 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6281 1.0840 0.0647 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