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

C15H5Cl6FN2O4 — CID 98545425

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

(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98545425) has the molecular formula C15H5Cl6FN2O4 and a molecular weight of 508.93 g/mol. Its IUPAC name is (1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 98545425
• Molecular Formula: C15H5Cl6FN2O4
• Molecular Weight: 508.93 g/mol
• Exact Mass: 505.84
• IUPAC Name: (1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)c([N+](=O)[O-])c1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
• InChI: InChI=1S/C15H5Cl6FN2O4/c16-9-10(17)14(19)8-7(13(9,18)15(14,20)21)11(25)23(12(8)26)4-1-2-5(22)6(3-4)24(27)28/h1-3,7-8H/t7-,8-,13-,14-/m0/s1
• InChIKey: GDURRUCXWJRYCA-MQXWNXJFSA-N
• XLogP: 4.68
• TPSA: 80.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.93
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98545425) is (1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

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

The canonical SMILES for (1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)c([N+](=O)[O-])c1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl.

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

The InChIKey is GDURRUCXWJRYCA-MQXWNXJFSA-N. The full InChI is InChI=1S/C15H5Cl6FN2O4/c16-9-10(17)14(19)8-7(13(9,18)15(14,20)21)11(25)23(12(8)26)4-1-2-5(22)6(3-4)24(27)28/h1-3,7-8H/t7-,8-,13-,14-/m0/s1.

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

(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 508.93 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98545425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).