1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C9H6Cl6O — CID 99941504

IUPAC1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H6Cl6O/c1-3(16)4-2-7(12)5(10)6(11)8(4,13)9(7,14)15/h4H,2H2,1H3/t4-,7+,8+/m0/s1
InChIKeyTWQVXDHJCLPJQC-MNWLTOSCSA-N
MW342.86 g/mol
LogP4.43
Rot. Bonds1

About 1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 99941504) has the molecular formula C9H6Cl6O and a molecular weight of 342.86 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID99941504
Molecular FormulaC9H6Cl6O
Molecular Weight342.86 g/mol
Exact Mass339.85
IUPAC Name1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
InChIInChI=1S/C9H6Cl6O/c1-3(16)4-2-7(12)5(10)6(11)8(4,13)9(7,14)15/h4H,2H2,1H3/t4-,7+,8+/m0/s1
InChIKeyTWQVXDHJCLPJQC-MNWLTOSCSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.86
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 99941504) is 1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CC(=O)[C@@H]1C[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl.
What is the InChIKey of 1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is TWQVXDHJCLPJQC-MNWLTOSCSA-N. The full InChI is InChI=1S/C9H6Cl6O/c1-3(16)4-2-7(12)5(10)6(11)8(4,13)9(7,14)15/h4H,2H2,1H3/t4-,7+,8+/m0/s1.
What are the key properties of 1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 342.86 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 99941504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).