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
-0.2511 1.8924 1.6981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6043 0.9467 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 0.0660 1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0730 0.6442 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0904 1.1221 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0899 0.0692 -1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9692 -1.1263 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6220 -1.0525 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6523 -0.5078 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4509 -0.8798 -2.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0626 0.5681 -0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2850 1.1426 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4947 0.4607 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 0.9142 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2425 0.3279 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8027 -0.7555 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 -1.2216 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 -0.6320 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8666 -0.6627 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 -0.3565 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5199 1.3158 1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1017 2.1362 -0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1596 0.0311 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 -2.0566 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2907 -1.9971 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 1.0627 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 2.2266 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6703 1.7717 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7302 0.6810 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 -1.2562 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 -2.0752 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5921 -0.9903 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8854 -0.4713 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 -1.3378 1.4880 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