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
-0.3252 0.6917 2.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 0.4562 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6962 1.1246 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0546 0.7698 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0551 1.3612 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0881 0.6481 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -0.3542 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 0.4273 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4923 -0.3943 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 -0.9485 -2.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0904 -0.4662 0.1996 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 -1.3361 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 -0.7197 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6155 -1.4721 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8826 -0.9506 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0910 0.3307 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9654 1.0875 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 0.5710 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1448 -0.7005 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5765 2.1974 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2293 0.9219 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6461 2.2369 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7985 0.8209 -2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0295 -1.1849 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6811 1.2041 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 -1.6024 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -2.3117 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 -2.4884 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7754 -1.5301 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0817 0.7449 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 2.0982 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7931 1.1705 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1412 -1.1109 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3074 -1.2924 0.7593 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