1,1,1-tribromobutan-2-one

C4H5Br3O — CID 5323804

IUPAC1,1,1-tribromobutan-2-one
SMILESCCC(=O)C(Br)(Br)Br
InChIInChI=1S/C4H5Br3O/c1-2-3(8)4(5,6)7/h2H2,1H3
InChIKeySJPTZKRFBPQLQV-UHFFFAOYSA-N
MW308.80 g/mol
LogP2.80
Rot. Bonds1

About 1,1,1-tribromobutan-2-one

1,1,1-tribromobutan-2-one (PubChem CID 5323804) has the molecular formula C4H5Br3O and a molecular weight of 308.80 g/mol. Its IUPAC name is 1,1,1-tribromobutan-2-one.

Molecular Properties

Compound Name1,1,1-tribromobutan-2-one
PubChem CID5323804
Molecular FormulaC4H5Br3O
Molecular Weight308.80 g/mol
Exact Mass305.79
IUPAC Name1,1,1-tribromobutan-2-one
SMILESCCC(=O)C(Br)(Br)Br
InChIInChI=1S/C4H5Br3O/c1-2-3(8)4(5,6)7/h2H2,1H3
InChIKeySJPTZKRFBPQLQV-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.80
LogP ≤ 52.80
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

1,1,1-tribromohexan-2-one
CID 154116668
2,3-dihydroxy-2,3-di(propanoyl)butanedioic acid
CID 22153533
(4R,5R)-5-bromo-4-ethyl-4,5-dihydroxyhexan-3-one
CID 97050275
2,2-difluoropentan-3-one
CID 23462566
2-ethyl-2-propanoylpropanedioic acid
CID 175438827
4-hydroxy-4-propylheptan-3-one
CID 4046813
bromomethane;propanoic acid
CID 159987396
2,2-difluoro-3-oxopentanoate
CID 154067927
1,1-difluoro-1-(methylidene-λ3-iodanyl)butan-2-one
CID 162555242
4,4-dimethylhex-5-en-3-one
CID 10986231
2,2-diethoxypentan-3-one
CID 163406008
2,2-diphenylpentan-3-one
CID 70793023

Frequently Asked Questions

What is the IUPAC name of 1,1,1-tribromobutan-2-one?
The IUPAC name of 1,1,1-tribromobutan-2-one (CID 5323804) is 1,1,1-tribromobutan-2-one.
What is the SMILES notation for 1,1,1-tribromobutan-2-one?
The canonical SMILES for 1,1,1-tribromobutan-2-one is CCC(=O)C(Br)(Br)Br.
What is the InChIKey of 1,1,1-tribromobutan-2-one?
The InChIKey is SJPTZKRFBPQLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br3O/c1-2-3(8)4(5,6)7/h2H2,1H3.
What are the key properties of 1,1,1-tribromobutan-2-one?
1,1,1-tribromobutan-2-one has a molecular weight of 308.80 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tribromobutan-2-one is sourced from PubChem (CID 5323804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).