2-[(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]acetic acid

C11H5Cl6NO4 — CID 99726517

IUPAC2-[(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]acetic acid
SMILESO=C(O)CN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C11H5Cl6NO4/c12-5-6(13)10(15)4-3(9(5,14)11(10,16)17)7(21)18(8(4)22)1-2(19)20/h3-4H,1H2,(H,19,20)/t3-,4-,9-,10-/m1/s1
InChIKeyGBINUSMYWOVERC-YNXIZAIDSA-N
MW427.88 g/mol
LogP2.52
Rot. Bonds2

About 2-[(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]acetic acid

2-[(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]acetic acid (PubChem CID 99726517) has the molecular formula C11H5Cl6NO4 and a molecular weight of 427.88 g/mol. Its IUPAC name is 2-[(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]acetic acid.

Molecular Properties

Compound Name2-[(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]acetic acid
PubChem CID99726517
Molecular FormulaC11H5Cl6NO4
Molecular Weight427.88 g/mol
Exact Mass424.83
IUPAC Name2-[(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]acetic acid
SMILESO=C(O)CN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C11H5Cl6NO4/c12-5-6(13)10(15)4-3(9(5,14)11(10,16)17)7(21)18(8(4)22)1-2(19)20/h3-4H,1H2,(H,19,20)/t3-,4-,9-,10-/m1/s1
InChIKeyGBINUSMYWOVERC-YNXIZAIDSA-N
XLogP2.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.88
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]acetic acid?
The IUPAC name of 2-[(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]acetic acid (CID 99726517) is 2-[(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]acetic acid.
What is the SMILES notation for 2-[(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]acetic acid?
The canonical SMILES for 2-[(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]acetic acid is O=C(O)CN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl.
What is the InChIKey of 2-[(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]acetic acid?
The InChIKey is GBINUSMYWOVERC-YNXIZAIDSA-N. The full InChI is InChI=1S/C11H5Cl6NO4/c12-5-6(13)10(15)4-3(9(5,14)11(10,16)17)7(21)18(8(4)22)1-2(19)20/h3-4H,1H2,(H,19,20)/t3-,4-,9-,10-/m1/s1.
What are the key properties of 2-[(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]acetic acid?
2-[(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]acetic acid has a molecular weight of 427.88 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]acetic acid is sourced from PubChem (CID 99726517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).