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
0.4597 -2.2930 0.3102 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6843 -1.0744 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8668 -0.5518 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0942 -0.8417 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2403 -0.1725 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1391 1.1547 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 1.3747 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7481 0.9770 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 1.2075 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 2.3212 0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 -0.0278 0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3406 -0.0993 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5770 -0.2526 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0839 -1.4876 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 -1.6228 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -0.5131 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4257 0.7225 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 0.8563 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8713 0.1455 1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 -0.8749 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2456 -1.8493 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0455 -0.6262 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8530 1.8923 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 2.3035 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 1.4597 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 -0.9869 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 0.7806 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5609 -2.3610 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6259 -2.6005 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8388 -0.5903 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9695 1.6152 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 1.8400 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 0.1795 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -0.0046 1.8506 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