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
0.0607 2.3129 0.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 1.2016 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6345 0.6261 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 1.1175 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0218 0.6031 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9535 -0.7374 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 -1.1069 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5677 -0.8658 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 -0.9163 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 -1.8660 -1.3104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 0.3113 -0.5087 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2079 0.6227 -1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 0.2285 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2261 1.0796 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4280 0.6536 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9270 -0.6068 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1700 -1.4401 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9657 -1.0606 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1064 0.1371 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6978 0.6848 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9941 2.1426 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6928 1.2134 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 -1.4312 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1554 -2.0262 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2511 -1.4789 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 0.1677 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2360 1.7331 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 2.0822 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0191 1.3013 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8691 -0.9649 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 -2.4336 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3712 -1.7247 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2603 0.2289 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0950 0.2114 -1.1390 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