(1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione

C9H4Cl6N2O2 — CID 98156451

IUPAC(1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
SMILESO=C1NNC(=O)[C@H]2[C@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C9H4Cl6N2O2/c10-3-4(11)8(13)2-1(5(18)16-17-6(2)19)7(3,12)9(8,14)15/h1-2H,(H,16,18)(H,17,19)/t1-,2-,7+,8+/m1/s1
InChIKeyDIFOGECSJLUEBS-DMSXIQSLSA-N
MW384.86 g/mol
LogP2.23
Rot. Bonds

About (1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione

(1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione (PubChem CID 98156451) has the molecular formula C9H4Cl6N2O2 and a molecular weight of 384.86 g/mol. Its IUPAC name is (1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione.

Molecular Properties

Compound Name(1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
PubChem CID98156451
Molecular FormulaC9H4Cl6N2O2
Molecular Weight384.86 g/mol
Exact Mass381.84
IUPAC Name(1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione
SMILESO=C1NNC(=O)[C@H]2[C@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C9H4Cl6N2O2/c10-3-4(11)8(13)2-1(5(18)16-17-6(2)19)7(3,12)9(8,14)15/h1-2H,(H,16,18)(H,17,19)/t1-,2-,7+,8+/m1/s1
InChIKeyDIFOGECSJLUEBS-DMSXIQSLSA-N
XLogP2.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The IUPAC name of (1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione (CID 98156451) is (1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione.
What is the SMILES notation for (1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The canonical SMILES for (1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione is O=C1NNC(=O)[C@H]2[C@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
The InChIKey is DIFOGECSJLUEBS-DMSXIQSLSA-N. The full InChI is InChI=1S/C9H4Cl6N2O2/c10-3-4(11)8(13)2-1(5(18)16-17-6(2)19)7(3,12)9(8,14)15/h1-2H,(H,16,18)(H,17,19)/t1-,2-,7+,8+/m1/s1.
What are the key properties of (1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione?
(1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione has a molecular weight of 384.86 g/mol, XLogP of 2.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8S)-1,8,9,10,11,11-hexachloro-4,5-diazatricyclo[6.2.1.02,7]undec-9-ene-3,6-dione is sourced from PubChem (CID 98156451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).