(4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one

C8H10BrCl3O — CID 162921656

IUPAC(4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one
SMILESCCCC[C@@H](Cl)C(=O)C(Cl)=C(Cl)Br
InChIInChI=1S/C8H10BrCl3O/c1-2-3-4-5(10)7(13)6(11)8(9)12/h5H,2-4H2,1H3/t5-/m1/s1
InChIKeyPPVKEUQLUHYWNS-RXMQYKEDSA-N
MW308.43 g/mol
LogP4.39
Rot. Bonds5

About (4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one

(4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one (PubChem CID 162921656) has the molecular formula C8H10BrCl3O and a molecular weight of 308.43 g/mol. Its IUPAC name is (4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one.

Molecular Properties

Compound Name(4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one
PubChem CID162921656
Molecular FormulaC8H10BrCl3O
Molecular Weight308.43 g/mol
Exact Mass305.90
IUPAC Name(4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one
SMILESCCCC[C@@H](Cl)C(=O)C(Cl)=C(Cl)Br
InChIInChI=1S/C8H10BrCl3O/c1-2-3-4-5(10)7(13)6(11)8(9)12/h5H,2-4H2,1H3/t5-/m1/s1
InChIKeyPPVKEUQLUHYWNS-RXMQYKEDSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one?
The IUPAC name of (4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one (CID 162921656) is (4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one.
What is the SMILES notation for (4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one?
The canonical SMILES for (4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one is CCCC[C@@H](Cl)C(=O)C(Cl)=C(Cl)Br.
What is the InChIKey of (4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one?
The InChIKey is PPVKEUQLUHYWNS-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H10BrCl3O/c1-2-3-4-5(10)7(13)6(11)8(9)12/h5H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of (4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one?
(4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one has a molecular weight of 308.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-bromo-1,2,4-trichlorooct-1-en-3-one is sourced from PubChem (CID 162921656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).