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
0.0332 2.2488 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4558 1.1726 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6793 1.0766 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9454 1.1265 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0743 1.1218 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0571 -0.0569 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -0.8913 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6582 -0.3276 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 -0.9951 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 -2.1500 0.9071 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0726 -0.1289 -0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0213 -0.5277 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 -0.3753 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 -0.6911 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8005 -0.5770 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0419 -0.1245 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9671 0.2022 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6573 0.0809 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9888 -0.3428 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 1.7843 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 1.8337 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 1.9234 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7008 -0.3991 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0974 -1.9432 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 -0.2850 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8893 -1.5957 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9302 0.1307 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 -1.0544 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 -0.8485 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0708 -0.0383 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1570 0.5586 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8220 0.3358 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9490 -0.5676 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1002 -0.6177 -1.2093 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