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

C14H5Cl6NO5 — CID 99947876

IUPAC[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
SMILESO=C(ON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccco1
InChIInChI=1S/C14H5Cl6NO5/c15-7-8(16)13(18)6-5(12(7,17)14(13,19)20)9(22)21(10(6)23)26-11(24)4-2-1-3-25-4/h1-3,5-6H/t5-,6-,12-,13-/m1/s1
InChIKeyFMDOFMFCGJITDK-DOAZQSFWSA-N
MW479.91 g/mol
LogP3.80
Rot. Bonds2

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

[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate (PubChem CID 99947876) has the molecular formula C14H5Cl6NO5 and a molecular weight of 479.91 g/mol. Its IUPAC name is [(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
PubChem CID99947876
Molecular FormulaC14H5Cl6NO5
Molecular Weight479.91 g/mol
Exact Mass476.83
IUPAC Name[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate
SMILESO=C(ON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccco1
InChIInChI=1S/C14H5Cl6NO5/c15-7-8(16)13(18)6-5(12(7,17)14(13,19)20)9(22)21(10(6)23)26-11(24)4-2-1-3-25-4/h1-3,5-6H/t5-,6-,12-,13-/m1/s1
InChIKeyFMDOFMFCGJITDK-DOAZQSFWSA-N
XLogP3.80
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.91
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate?
The IUPAC name of [(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate (CID 99947876) is [(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate.
What is the SMILES notation for [(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate?
The canonical SMILES for [(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate 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)c1ccco1.
What is the InChIKey of [(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate?
The InChIKey is FMDOFMFCGJITDK-DOAZQSFWSA-N. The full InChI is InChI=1S/C14H5Cl6NO5/c15-7-8(16)13(18)6-5(12(7,17)14(13,19)20)9(22)21(10(6)23)26-11(24)4-2-1-3-25-4/h1-3,5-6H/t5-,6-,12-,13-/m1/s1.
What are the key properties of [(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate?
[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate has a molecular weight of 479.91 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] furan-2-carboxylate is sourced from PubChem (CID 99947876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).