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

C15H8Cl6N2O2 — CID 98549165

IUPAC(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)n1
InChIInChI=1S/C15H8Cl6N2O2/c1-5-3-2-4-6(22-5)23-11(24)7-8(12(23)25)14(19)10(17)9(16)13(7,18)15(14,20)21/h2-4,7-8H,1H3/t7-,8+,13-,14-/m0/s1
InChIKeyONLGQNURMPRXNY-NVIQENEESA-N
MW460.96 g/mol
LogP4.34
Rot. Bonds1

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

(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98549165) has the molecular formula C15H8Cl6N2O2 and a molecular weight of 460.96 g/mol. Its IUPAC name is (1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98549165
Molecular FormulaC15H8Cl6N2O2
Molecular Weight460.96 g/mol
Exact Mass457.87
IUPAC Name(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)n1
InChIInChI=1S/C15H8Cl6N2O2/c1-5-3-2-4-6(22-5)23-11(24)7-8(12(23)25)14(19)10(17)9(16)13(7,18)15(14,20)21/h2-4,7-8H,1H3/t7-,8+,13-,14-/m0/s1
InChIKeyONLGQNURMPRXNY-NVIQENEESA-N
XLogP4.34
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98549165) is (1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)n1.
What is the InChIKey of (1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ONLGQNURMPRXNY-NVIQENEESA-N. The full InChI is InChI=1S/C15H8Cl6N2O2/c1-5-3-2-4-6(22-5)23-11(24)7-8(12(23)25)14(19)10(17)9(16)13(7,18)15(14,20)21/h2-4,7-8H,1H3/t7-,8+,13-,14-/m0/s1.
What are the key properties of (1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 460.96 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-1,7,8,9,10,10-hexachloro-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98549165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).