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
0.3082 0.2290 2.2860 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6122 -0.0980 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7596 -0.9596 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 -0.2574 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1448 -1.1017 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -1.0343 -0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8366 -0.2546 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6839 -1.0610 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 -0.5168 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 -0.7289 -2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1015 0.3137 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1039 1.3564 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4577 0.8246 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6513 -0.4973 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9540 -0.9185 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0185 -0.0543 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8114 1.2860 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 1.7165 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9648 0.7995 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 -1.9586 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 0.1463 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8714 -1.6851 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7809 -1.4525 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 0.1530 -2.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 -2.1212 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1171 1.8449 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 2.1670 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8221 -1.1790 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1343 -1.9538 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0056 -0.4501 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6680 1.9225 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3556 2.7634 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0607 1.3930 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 1.3666 -0.2671 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