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

C17H11Cl6NO2 — CID 99727206

IUPAC(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(C)cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1
InChIInChI=1S/C17H11Cl6NO2/c1-6-3-7(2)5-8(4-6)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
InChIKeyQSTZEKRXQRQJSR-DJUAPZDMSA-N
MW474.00 g/mol
LogP5.25
Rot. Bonds1

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

(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99727206) has the molecular formula C17H11Cl6NO2 and a molecular weight of 474.00 g/mol. Its IUPAC name is (1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID99727206
Molecular FormulaC17H11Cl6NO2
Molecular Weight474.00 g/mol
Exact Mass470.89
IUPAC Name(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(C)cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1
InChIInChI=1S/C17H11Cl6NO2/c1-6-3-7(2)5-8(4-6)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
InChIKeyQSTZEKRXQRQJSR-DJUAPZDMSA-N
XLogP5.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4-(3,5-dimethylphenyl)-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 (1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99727206) is (1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1.
What is the InChIKey of (1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QSTZEKRXQRQJSR-DJUAPZDMSA-N. The full InChI is InChI=1S/C17H11Cl6NO2/c1-6-3-7(2)5-8(4-6)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,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-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,6R,7R)-1,7,8,9,10,10-hexachloro-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99727206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).