6-bromo-2-methylhexan-3-one

C7H13BrO — CID 12643721

IUPAC6-bromo-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCBr
InChIInChI=1S/C7H13BrO/c1-6(2)7(9)4-3-5-8/h6H,3-5H2,1-2H3
InChIKeyLHMIENLVIMKCNL-UHFFFAOYSA-N
MW193.08 g/mol
LogP2.39
Rot. Bonds4

About 6-bromo-2-methylhexan-3-one

6-bromo-2-methylhexan-3-one (PubChem CID 12643721) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is 6-bromo-2-methylhexan-3-one.

Molecular Properties

Compound Name6-bromo-2-methylhexan-3-one
PubChem CID12643721
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Name6-bromo-2-methylhexan-3-one
SMILESCC(C)C(=O)CCCBr
InChIInChI=1S/C7H13BrO/c1-6(2)7(9)4-3-5-8/h6H,3-5H2,1-2H3
InChIKeyLHMIENLVIMKCNL-UHFFFAOYSA-N
XLogP2.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-bromo-2-methylhexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylheptan-3-one;hydrate
CID 176897102
2,6-dimethylheptane;2,7-dimethyloctan-3-one
CID 161345057
9-methyl-8-oxodecanamide
CID 168891746
14-methylpentadecane-2,13-dione
CID 88544438
2-methylhexadecan-3-one
CID 58030381
1-[bis(4-methyl-3-oxopentyl)amino]-4-methylpentan-3-one
CID 134294536
2,8-dimethylnon-8-en-3-one
CID 114477246
1-bromo-7-methyloctan-4-one
CID 106798810
2,19-dimethylhenicosane-3,18-dione
CID 138498522
2,9-dimethyldecane-3,7-dione;2,10-dimethylundecane-4,8-dione
CID 167631647
12-methyltridecane-3,4,11-trione
CID 22953560
(E)-2-methylnon-7-en-3-one
CID 88707157

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methylhexan-3-one?
The IUPAC name of 6-bromo-2-methylhexan-3-one (CID 12643721) is 6-bromo-2-methylhexan-3-one.
What is the SMILES notation for 6-bromo-2-methylhexan-3-one?
The canonical SMILES for 6-bromo-2-methylhexan-3-one is CC(C)C(=O)CCCBr.
What is the InChIKey of 6-bromo-2-methylhexan-3-one?
The InChIKey is LHMIENLVIMKCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO/c1-6(2)7(9)4-3-5-8/h6H,3-5H2,1-2H3.
What are the key properties of 6-bromo-2-methylhexan-3-one?
6-bromo-2-methylhexan-3-one has a molecular weight of 193.08 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methylhexan-3-one is sourced from PubChem (CID 12643721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).