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

C13H9Cl6NO2 — CID 99949024

IUPAC(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C13H9Cl6NO2/c1-4(2)3-20-9(21)5-6(10(20)22)12(17)8(15)7(14)11(5,16)13(12,18)19/h5-6H,1,3H2,2H3/t5-,6-,11+,12+/m0/s1
InChIKeyLLCVPGVGOZPLLQ-KUGABMNMSA-N
MW423.94 g/mol
LogP4.01
Rot. Bonds2

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

(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 99949024) has the molecular formula C13H9Cl6NO2 and a molecular weight of 423.94 g/mol. Its IUPAC name is (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID99949024
Molecular FormulaC13H9Cl6NO2
Molecular Weight423.94 g/mol
Exact Mass420.88
IUPAC Name(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl
InChIInChI=1S/C13H9Cl6NO2/c1-4(2)3-20-9(21)5-6(10(20)22)12(17)8(15)7(14)11(5,16)13(12,18)19/h5-6H,1,3H2,2H3/t5-,6-,11+,12+/m0/s1
InChIKeyLLCVPGVGOZPLLQ-KUGABMNMSA-N
XLogP4.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 99949024) is (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=C(C)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl.
What is the InChIKey of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LLCVPGVGOZPLLQ-KUGABMNMSA-N. The full InChI is InChI=1S/C13H9Cl6NO2/c1-4(2)3-20-9(21)5-6(10(20)22)12(17)8(15)7(14)11(5,16)13(12,18)19/h5-6H,1,3H2,2H3/t5-,6-,11+,12+/m0/s1.
What are the key properties of (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 423.94 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-1,7,8,9,10,10-hexachloro-4-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 99949024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).