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
-0.3636 2.2076 0.5604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 1.0076 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 0.5319 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8936 0.9618 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 0.1772 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9077 -1.0716 -1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4015 -1.1791 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -0.9700 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 -1.2511 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0633 -2.3959 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1337 -0.0696 0.9841 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 0.0461 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 0.1865 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9210 1.3952 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 1.4883 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4607 0.3568 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0588 -0.8573 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1009 -0.9274 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0831 0.1970 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 0.6913 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9788 2.0053 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1486 0.5465 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5851 -1.8448 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0042 -2.0030 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6737 -1.5469 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 0.9376 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7102 -0.8285 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4671 2.2880 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 2.4372 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2246 0.4389 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 -1.7504 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8362 -1.9263 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 0.2967 -2.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 0.4246 -1.6035 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