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
-0.3976 1.4590 -1.6258 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6473 0.4573 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 -0.6501 -1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 -0.0879 -1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0814 1.1496 -0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0261 0.7182 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0380 -0.7733 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 -1.3129 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 -0.8385 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1736 -1.3485 2.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0147 0.3089 0.3898 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0197 1.1267 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 0.6366 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5575 -0.4709 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 -0.8785 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9304 -0.1866 0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7535 0.9161 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4488 1.3272 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8141 -1.0368 -0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1944 -1.3660 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1960 -0.0035 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2150 2.1757 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9793 1.3484 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4735 -1.2202 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 -2.3987 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 1.0634 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8619 2.1810 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7143 -1.0152 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -1.7336 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9480 -0.4975 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5646 1.4893 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 2.2014 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8364 -0.6643 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6945 -2.0756 -0.9475 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