2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one

C8H12Br3NO — CID 144781335

IUPAC2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one
SMILESCC1(C)NC(C)(Br)C(Br)C(=O)C1Br
InChIInChI=1S/C8H12Br3NO/c1-7(2)5(9)4(13)6(10)8(3,11)12-7/h5-6,12H,1-3H3
InChIKeyKPMQBMSKHTXLAE-UHFFFAOYSA-N
MW377.90 g/mol
LogP2.58
Rot. Bonds

About 2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one

2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one (PubChem CID 144781335) has the molecular formula C8H12Br3NO and a molecular weight of 377.90 g/mol. Its IUPAC name is 2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one.

Molecular Properties

Compound Name2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one
PubChem CID144781335
Molecular FormulaC8H12Br3NO
Molecular Weight377.90 g/mol
Exact Mass374.85
IUPAC Name2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one
SMILESCC1(C)NC(C)(Br)C(Br)C(=O)C1Br
InChIInChI=1S/C8H12Br3NO/c1-7(2)5(9)4(13)6(10)8(3,11)12-7/h5-6,12H,1-3H3
InChIKeyKPMQBMSKHTXLAE-UHFFFAOYSA-N
XLogP2.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one?
The IUPAC name of 2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one (CID 144781335) is 2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one.
What is the SMILES notation for 2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one?
The canonical SMILES for 2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one is CC1(C)NC(C)(Br)C(Br)C(=O)C1Br.
What is the InChIKey of 2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one?
The InChIKey is KPMQBMSKHTXLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br3NO/c1-7(2)5(9)4(13)6(10)8(3,11)12-7/h5-6,12H,1-3H3.
What are the key properties of 2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one?
2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one has a molecular weight of 377.90 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tribromo-2,6,6-trimethylpiperidin-4-one is sourced from PubChem (CID 144781335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).