1,1,1-tribromohexan-2-one

C6H9Br3O — CID 154116668

IUPAC1,1,1-tribromohexan-2-one
SMILESCCCCC(=O)C(Br)(Br)Br
InChIInChI=1S/C6H9Br3O/c1-2-3-4-5(10)6(7,8)9/h2-4H2,1H3
InChIKeySQBGBQRDPZHDOG-UHFFFAOYSA-N
MW336.85 g/mol
LogP3.58
Rot. Bonds3

About 1,1,1-tribromohexan-2-one

1,1,1-tribromohexan-2-one (PubChem CID 154116668) has the molecular formula C6H9Br3O and a molecular weight of 336.85 g/mol. Its IUPAC name is 1,1,1-tribromohexan-2-one.

Molecular Properties

Compound Name1,1,1-tribromohexan-2-one
PubChem CID154116668
Molecular FormulaC6H9Br3O
Molecular Weight336.85 g/mol
Exact Mass333.82
IUPAC Name1,1,1-tribromohexan-2-one
SMILESCCCCC(=O)C(Br)(Br)Br
InChIInChI=1S/C6H9Br3O/c1-2-3-4-5(10)6(7,8)9/h2-4H2,1H3
InChIKeySQBGBQRDPZHDOG-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.58
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

1,1-difluoro-1-iodohexan-2-one
CID 10422794
1,1,1-tribromoheptane-2,3-dione
CID 150583251
1,1,1-tribromobutan-2-one
CID 5323804
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
2-methyl-2-(methylamino)heptan-3-one
CID 116566324
pentanoyl chloride;hydrofluoride
CID 174423538
methanol;octan-4-one
CID 174820687
dodecan-5-one
CID 29771
tridecane-4,9-dione
CID 166698782
6,6,9-trimethyldec-8-en-5-one
CID 59350132
17,17-bis(sulfanyl)tetracontane-16,25-dione
CID 91542557
3-ethoxy-3-methyloctan-4-one
CID 116747000

Frequently Asked Questions

What is the IUPAC name of 1,1,1-tribromohexan-2-one?
The IUPAC name of 1,1,1-tribromohexan-2-one (CID 154116668) is 1,1,1-tribromohexan-2-one.
What is the SMILES notation for 1,1,1-tribromohexan-2-one?
The canonical SMILES for 1,1,1-tribromohexan-2-one is CCCCC(=O)C(Br)(Br)Br.
What is the InChIKey of 1,1,1-tribromohexan-2-one?
The InChIKey is SQBGBQRDPZHDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Br3O/c1-2-3-4-5(10)6(7,8)9/h2-4H2,1H3.
What are the key properties of 1,1,1-tribromohexan-2-one?
1,1,1-tribromohexan-2-one has a molecular weight of 336.85 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tribromohexan-2-one is sourced from PubChem (CID 154116668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).