4-bromohexan-3-one

C6H11BrO — CID 119097290

IUPAC4-bromohexan-3-one
SMILESCCC(=O)C(Br)CC
InChIInChI=1S/C6H11BrO/c1-3-5(7)6(8)4-2/h5H,3-4H2,1-2H3
InChIKeyOQUDJNMQJNDMBX-UHFFFAOYSA-N
MW179.06 g/mol
LogP2.14
Rot. Bonds3

About 4-bromohexan-3-one

4-bromohexan-3-one (PubChem CID 119097290) has the molecular formula C6H11BrO and a molecular weight of 179.06 g/mol. Its IUPAC name is 4-bromohexan-3-one.

Molecular Properties

Compound Name4-bromohexan-3-one
PubChem CID119097290
Molecular FormulaC6H11BrO
Molecular Weight179.06 g/mol
Exact Mass178.00
IUPAC Name4-bromohexan-3-one
SMILESCCC(=O)C(Br)CC
InChIInChI=1S/C6H11BrO/c1-3-5(7)6(8)4-2/h5H,3-4H2,1-2H3
InChIKeyOQUDJNMQJNDMBX-UHFFFAOYSA-N
XLogP2.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.06
LogP ≤ 52.14
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

1,2-dibromopentan-3-one
CID 15193415
3-bromo-1-sulfanylpentan-2-one
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(3R)-3-bromoheptan-4-one
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(2S)-2-bromobutanamide
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2-bromo-1-trimethylsilylbutan-1-one
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azane;2-bromobutanoic acid;hydrochloride
CID 174726055
(2S)-2-bromo-N,N-dimethylbutanamide
CID 92939009
2-bromo-1-(3,5-dichlorophenyl)pentan-3-one
CID 62395360
2-bromo-1-(4-chlorophenyl)pentan-3-one
CID 62396030
2,4-dibromo-2-methylhexan-3-one
CID 12696409
2-bromoacetic acid;2-bromobutanoic acid
CID 161356058

Frequently Asked Questions

What is the IUPAC name of 4-bromohexan-3-one?
The IUPAC name of 4-bromohexan-3-one (CID 119097290) is 4-bromohexan-3-one.
What is the SMILES notation for 4-bromohexan-3-one?
The canonical SMILES for 4-bromohexan-3-one is CCC(=O)C(Br)CC.
What is the InChIKey of 4-bromohexan-3-one?
The InChIKey is OQUDJNMQJNDMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO/c1-3-5(7)6(8)4-2/h5H,3-4H2,1-2H3.
What are the key properties of 4-bromohexan-3-one?
4-bromohexan-3-one has a molecular weight of 179.06 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromohexan-3-one is sourced from PubChem (CID 119097290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).