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

C15H5Cl8NO2 — CID 99950994

IUPAC(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C15H5Cl8NO2/c16-4-2-1-3-5(8(4)17)24-11(25)6-7(12(24)26)14(21)10(19)9(18)13(6,20)15(14,22)23/h1-3,6-7H/t6-,7-,13+,14+/m0/s1
InChIKeyGFEIQBZIANYENY-CCBCZWRWSA-N
MW514.83 g/mol
LogP5.94
Rot. Bonds1

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

(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99950994) has the molecular formula C15H5Cl8NO2 and a molecular weight of 514.83 g/mol. Its IUPAC name is (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID99950994
Molecular FormulaC15H5Cl8NO2
Molecular Weight514.83 g/mol
Exact Mass510.78
IUPAC Name(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C15H5Cl8NO2/c16-4-2-1-3-5(8(4)17)24-11(25)6-7(12(24)26)14(21)10(19)9(18)13(6,20)15(14,22)23/h1-3,6-7H/t6-,7-,13+,14+/m0/s1
InChIKeyGFEIQBZIANYENY-CCBCZWRWSA-N
XLogP5.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.83
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120088
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98120090
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124677661
1,7,8,9,10,10-hexachloro-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3127128
(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6576926
(3aR,5S,6S,7aR)-5,6-dibromo-2-(2,3-dichlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98338104
(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98549165
(1S,2R,7R)-1,7,8,9,10,10-hexachloro-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 87490857
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98549174
(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99951004
1,7,8,9,10,10-hexachloro-4-(2-chloro-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5049596
(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3-methylsulfanylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99951002

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99950994) is (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GFEIQBZIANYENY-CCBCZWRWSA-N. The full InChI is InChI=1S/C15H5Cl8NO2/c16-4-2-1-3-5(8(4)17)24-11(25)6-7(12(24)26)14(21)10(19)9(18)13(6,20)15(14,22)23/h1-3,6-7H/t6-,7-,13+,14+/m0/s1.
What are the key properties of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 514.83 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2,3-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99950994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).