6-bromo-2-tert-butyl-2-methylcyclohexan-1-one

C11H19BrO — CID 90138291

IUPAC6-bromo-2-tert-butyl-2-methylcyclohexan-1-one
SMILESCC(C)(C)C1(C)CCCC(Br)C1=O
InChIInChI=1S/C11H19BrO/c1-10(2,3)11(4)7-5-6-8(12)9(11)13/h8H,5-7H2,1-4H3
InChIKeyLLNHDCLTDZAIAH-UHFFFAOYSA-N
MW247.18 g/mol
LogP3.56
Rot. Bonds

About 6-bromo-2-tert-butyl-2-methylcyclohexan-1-one

6-bromo-2-tert-butyl-2-methylcyclohexan-1-one (PubChem CID 90138291) has the molecular formula C11H19BrO and a molecular weight of 247.18 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-2-methylcyclohexan-1-one
PubChem CID90138291
Molecular FormulaC11H19BrO
Molecular Weight247.18 g/mol
Exact Mass246.06
IUPAC Name6-bromo-2-tert-butyl-2-methylcyclohexan-1-one
SMILESCC(C)(C)C1(C)CCCC(Br)C1=O
InChIInChI=1S/C11H19BrO/c1-10(2,3)11(4)7-5-6-8(12)9(11)13/h8H,5-7H2,1-4H3
InChIKeyLLNHDCLTDZAIAH-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 68683253
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2,2,16-tribromocyclohexadecan-1-one
CID 12561271
3-bromo-1-[1-(1-methylcyclopropyl)cyclopropyl]piperidin-2-one
CID 130941266
3-tert-butyl-1,2,3-trimethylcyclohexene;ethane
CID 145450127
3-bromo-1-(2,2,3,3-tetramethylcyclopropyl)piperidin-2-one
CID 79350617
1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 22985285
3-bromo-1-(2,2-dimethylcyclohexyl)piperidin-2-one
CID 79877891
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
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CID 59390081
2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one
CID 22558549

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-2-methylcyclohexan-1-one?
The IUPAC name of 6-bromo-2-tert-butyl-2-methylcyclohexan-1-one (CID 90138291) is 6-bromo-2-tert-butyl-2-methylcyclohexan-1-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-2-methylcyclohexan-1-one?
The canonical SMILES for 6-bromo-2-tert-butyl-2-methylcyclohexan-1-one is CC(C)(C)C1(C)CCCC(Br)C1=O.
What is the InChIKey of 6-bromo-2-tert-butyl-2-methylcyclohexan-1-one?
The InChIKey is LLNHDCLTDZAIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO/c1-10(2,3)11(4)7-5-6-8(12)9(11)13/h8H,5-7H2,1-4H3.
What are the key properties of 6-bromo-2-tert-butyl-2-methylcyclohexan-1-one?
6-bromo-2-tert-butyl-2-methylcyclohexan-1-one has a molecular weight of 247.18 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-2-methylcyclohexan-1-one is sourced from PubChem (CID 90138291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).