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
-0.1860 -1.6087 1.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -0.8568 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5748 -1.1483 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8958 -1.1797 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9544 -1.3403 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 -0.2051 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 0.7054 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6766 0.1085 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5482 0.9615 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 2.0197 -1.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1175 0.3851 0.5716 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 1.0331 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5279 0.6216 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 1.0803 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 0.6577 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8977 -0.2420 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6606 -0.6989 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 -0.2758 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0911 0.3219 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3764 -2.0438 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0108 -1.8033 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5425 -2.2469 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7360 0.0006 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1391 1.7482 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6746 -0.2128 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 2.1103 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 0.7366 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7545 1.7823 1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8410 1.0180 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 -0.5748 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -1.4121 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5320 -0.6641 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0680 0.5258 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2305 0.6969 1.4471 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