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
0.7616 -2.2912 -0.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7178 -1.0385 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4854 -0.3301 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8813 -0.8985 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2058 -1.2331 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 -0.0625 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 1.0524 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 1.0773 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5898 1.1822 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3253 2.1687 -1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 -0.0651 -0.7595 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 -0.3306 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4871 -0.1589 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9555 -1.1975 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0118 -1.0220 1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 0.2265 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1503 1.2715 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0981 1.0631 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7064 0.3960 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 -0.3361 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 -1.6417 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 -2.2160 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1580 0.0238 -2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4487 1.9851 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4723 1.7910 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4518 0.3591 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3576 -1.3637 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5234 -2.1838 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 -1.8282 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4375 0.3225 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6283 2.2295 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 1.8861 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7647 0.2246 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4722 0.9381 1.9839 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