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
0.2027 2.3614 0.6246 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5487 1.2413 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5957 1.0468 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 1.1188 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 0.1661 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 -1.0787 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8812 -0.9726 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4995 -0.3970 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6080 -1.0418 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3588 -2.2629 -0.1346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 -0.0155 0.5157 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9742 -0.2326 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3277 -0.1338 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9668 1.1045 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2230 1.1636 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8505 0.0507 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2187 -1.1728 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9538 -1.2426 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 0.2853 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4655 1.7492 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4117 2.0852 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 0.3940 1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1950 -2.0120 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 -1.8159 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 -0.4983 -2.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8613 0.5037 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8031 -1.2619 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 1.9850 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7484 2.1281 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8487 0.1751 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 -2.0267 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4381 -2.1847 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 0.6793 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7659 0.1116 -1.1074 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