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

C17H11Cl6NO2 — CID 6594857

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

(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6594857) has the molecular formula C17H11Cl6NO2 and a molecular weight of 474.00 g/mol. Its IUPAC name is (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 6594857
• Molecular Formula: C17H11Cl6NO2
• Molecular Weight: 474.00 g/mol
• Exact Mass: 470.89
• IUPAC Name: (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1C
• InChI: InChI=1S/C17H11Cl6NO2/c1-6-3-4-8(5-7(6)2)24-13(25)9-10(14(24)26)16(21)12(19)11(18)15(9,20)17(16,22)23/h3-5,9-10H,1-2H3/t9-,10+,15-,16-/m1/s1
• InChIKey: TVXYCWIUAPMZBM-GYHMKYFYSA-N
• XLogP: 5.25
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.00
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6594857) is (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)cc1C.

What is the InChIKey of (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is TVXYCWIUAPMZBM-GYHMKYFYSA-N. The full InChI is InChI=1S/C17H11Cl6NO2/c1-6-3-4-8(5-7(6)2)24-13(25)9-10(14(24)26)16(21)12(19)11(18)15(9,20)17(16,22)23/h3-5,9-10H,1-2H3/t9-,10+,15-,16-/m1/s1.

What are the key properties of (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 474.00 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6594857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).