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
0.1865 -2.6137 0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 -1.4859 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 -1.0920 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8415 -1.5213 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9251 -0.9630 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 0.3467 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 0.7018 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6750 0.4255 0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7289 0.7565 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6149 1.8673 -0.6898 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 -0.3789 -0.4592 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1256 -0.4554 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4032 -0.1228 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 1.1954 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9906 1.5306 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7604 0.5511 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3636 -0.7590 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1861 -1.0847 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8035 -0.5295 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 -1.3587 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 -2.5401 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -1.4938 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2865 1.0509 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 1.6323 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4080 0.9096 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1654 -1.4755 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9094 0.2871 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 2.0049 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 2.5483 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6886 0.8184 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 -1.5322 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8568 -2.1126 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7929 -0.6525 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 -0.5770 2.1641 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