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
0.1225 2.1439 1.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 0.9412 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9332 0.5411 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 1.1233 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 0.6739 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1790 -0.6651 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -1.0877 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9205 -0.9583 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5086 -1.2695 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1004 -2.3657 0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -0.2010 1.1404 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7523 -0.2818 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -0.0492 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1155 0.2164 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9923 0.4242 -2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3505 0.3660 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8454 0.1002 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -0.1027 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 0.1784 -0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3233 0.7734 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6349 2.1568 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0560 1.2411 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0517 -1.3098 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7467 -1.9863 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 -1.5371 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 -1.2704 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0283 0.4706 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0637 0.2596 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5805 0.6331 -3.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0020 0.5313 -2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9217 0.0620 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3919 -0.3067 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 0.2020 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0610 0.3525 -1.8453 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