DKILHSLDAKXHHE-ASQNABRVSA-N

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

2.1.2 InChI

InChI=1S/C10H5Cl6NO2/c1-17-6(18)2-3(7(17)19)9(14)5(12)4(11)8(2,13)10(9,15)16/h2-3H,1H3/t2-,3+,8+,9-

2.1.3 InChI Key

DKILHSLDAKXHHE-ASQNABRVSA-N

2.1.4 Canonical SMILES

CN1C(=O)C2C(C1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl

2.1.5 Isomeric SMILES

CN1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chebi:47397

2. 1,7,8,9,10,10-hexachloro-4-methyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione

3. (3ar,4s,7r,7as)-4,5,6,7,8,8-hexachloro-2-methyl-3a,4,7,7a-tetrahydro-1h-4,7-methanoisoindole-1,3(2h)-dione

4. Epitope Id:161570

5. Enh

6. Q27120776

7. (1s,2r,6s,7r)-1,7,8,9,10,10-hexachloro-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₅Cl₆NO₂
Molecular Weight	383.9 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	382.842194 g/mol
Monoisotopic Mass	380.845145 g/mol
Topological Polar Surface Area	37.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	528
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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