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
-0.5434 -1.7053 1.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 -0.9310 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 -1.0866 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 -1.0422 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2815 0.1910 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2007 1.2623 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 0.7735 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4670 0.1858 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6640 1.0864 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 2.3596 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 0.2727 0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2845 0.6539 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4718 0.2418 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 1.0764 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1541 0.6995 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7383 -0.5194 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1877 -1.3479 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 -0.9743 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6757 -0.5283 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3812 -1.9818 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5243 -1.9250 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 0.2521 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3530 2.2934 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 1.4247 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0046 -0.0232 -1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2720 1.7733 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 0.2644 2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 2.0306 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5763 1.3798 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 -0.7869 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 -2.3176 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 -1.6378 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4224 -1.1606 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7212 -0.2535 -1.0296 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