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
0.0266 0.2946 2.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 0.8018 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 1.0697 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 -0.1879 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9133 -1.3290 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8741 -1.2140 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7729 -0.0930 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1004 1.1840 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 1.3280 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4680 1.5024 -2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1763 1.2363 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 1.5521 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4059 0.3947 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9736 -0.4307 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7429 -1.5201 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9537 -1.7968 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 -0.9620 -2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 0.1270 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 -0.1605 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 1.9671 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1098 -0.2502 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4711 -2.0671 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2626 -1.8655 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 -0.1915 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7431 2.0772 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 1.9857 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 2.3946 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 -0.2382 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1963 -2.1793 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5636 -2.6609 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 -1.1753 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 0.7296 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3854 -1.0799 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4034 0.7573 0.4303 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