[(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate

C16H6Cl7NO4 — CID 98512171

IUPAC[(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate
SMILESO=C(ON1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccccc1Cl
InChIInChI=1S/C16H6Cl7NO4/c17-6-4-2-1-3-5(6)13(27)28-24-11(25)7-8(12(24)26)15(21)10(19)9(18)14(7,20)16(15,22)23/h1-4,7-8H/t7-,8-,14+,15+/m1/s1
InChIKeyVJCSYEKGZLAQOF-PCFPJZBSSA-N
MW524.40 g/mol
LogP4.86
Rot. Bonds2

About [(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate

[(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate (PubChem CID 98512171) has the molecular formula C16H6Cl7NO4 and a molecular weight of 524.40 g/mol. Its IUPAC name is [(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate
PubChem CID98512171
Molecular FormulaC16H6Cl7NO4
Molecular Weight524.40 g/mol
Exact Mass520.81
IUPAC Name[(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate
SMILESO=C(ON1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccccc1Cl
InChIInChI=1S/C16H6Cl7NO4/c17-6-4-2-1-3-5(6)13(27)28-24-11(25)7-8(12(24)26)15(21)10(19)9(18)14(7,20)16(15,22)23/h1-4,7-8H/t7-,8-,14+,15+/m1/s1
InChIKeyVJCSYEKGZLAQOF-PCFPJZBSSA-N
XLogP4.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate?
The IUPAC name of [(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate (CID 98512171) is [(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate.
What is the SMILES notation for [(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate?
The canonical SMILES for [(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate is O=C(ON1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)c1ccccc1Cl.
What is the InChIKey of [(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate?
The InChIKey is VJCSYEKGZLAQOF-PCFPJZBSSA-N. The full InChI is InChI=1S/C16H6Cl7NO4/c17-6-4-2-1-3-5(6)13(27)28-24-11(25)7-8(12(24)26)15(21)10(19)9(18)14(7,20)16(15,22)23/h1-4,7-8H/t7-,8-,14+,15+/m1/s1.
What are the key properties of [(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate?
[(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate has a molecular weight of 524.40 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 2-chlorobenzoate is sourced from PubChem (CID 98512171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).