4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one

C11H10Cl6O — CID 154347873

IUPAC4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one
SMILESCC(=O)CCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C11H10Cl6O/c1-5(18)2-3-6-4-9(14)7(12)8(13)10(6,15)11(9,16)17/h6H,2-4H2,1H3
InChIKeyBYLUPLIVFAAASS-UHFFFAOYSA-N
MW370.92 g/mol
LogP5.21
Rot. Bonds3

About 4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one

4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one (PubChem CID 154347873) has the molecular formula C11H10Cl6O and a molecular weight of 370.92 g/mol. Its IUPAC name is 4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one.

Molecular Properties

Compound Name4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one
PubChem CID154347873
Molecular FormulaC11H10Cl6O
Molecular Weight370.92 g/mol
Exact Mass367.89
IUPAC Name4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one
SMILESCC(=O)CCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIInChI=1S/C11H10Cl6O/c1-5(18)2-3-6-4-9(14)7(12)8(13)10(6,15)11(9,16)17/h6H,2-4H2,1H3
InChIKeyBYLUPLIVFAAASS-UHFFFAOYSA-N
XLogP5.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.92
LogP ≤ 55.21
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 4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one?
The IUPAC name of 4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one (CID 154347873) is 4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one.
What is the SMILES notation for 4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one?
The canonical SMILES for 4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one is CC(=O)CCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl.
What is the InChIKey of 4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one?
The InChIKey is BYLUPLIVFAAASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl6O/c1-5(18)2-3-6-4-9(14)7(12)8(13)10(6,15)11(9,16)17/h6H,2-4H2,1H3.
What are the key properties of 4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one?
4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one has a molecular weight of 370.92 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)butan-2-one is sourced from PubChem (CID 154347873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).