1-bromo-5-methoxypentan-2-one

C6H11BrO2 — CID 12794990

IUPAC1-bromo-5-methoxypentan-2-one
SMILESCOCCCC(=O)CBr
InChIInChI=1S/C6H11BrO2/c1-9-4-2-3-6(8)5-7/h2-5H2,1H3
InChIKeyIHQFCWMMORFPEU-UHFFFAOYSA-N
MW195.06 g/mol
LogP1.38
Rot. Bonds5

About 1-bromo-5-methoxypentan-2-one

1-bromo-5-methoxypentan-2-one (PubChem CID 12794990) has the molecular formula C6H11BrO2 and a molecular weight of 195.06 g/mol. Its IUPAC name is 1-bromo-5-methoxypentan-2-one.

Molecular Properties

Compound Name1-bromo-5-methoxypentan-2-one
PubChem CID12794990
Molecular FormulaC6H11BrO2
Molecular Weight195.06 g/mol
Exact Mass193.99
IUPAC Name1-bromo-5-methoxypentan-2-one
SMILESCOCCCC(=O)CBr
InChIInChI=1S/C6H11BrO2/c1-9-4-2-3-6(8)5-7/h2-5H2,1H3
InChIKeyIHQFCWMMORFPEU-UHFFFAOYSA-N
XLogP1.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.06
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxynonan-4-one
CID 65091900
1-(dimethylamino)-6-methoxyhexan-3-one
CID 114854223
6-methoxy-3-oxohexanoic acid
CID 57018252
1,1,1-trifluoro-7-methoxyheptan-4-one
CID 65092607
1-methoxyoct-7-yn-4-one
CID 65092248
1,8-dimethoxyoctane-4,5-dione
CID 139993978
1-(dimethylamino)-5-methoxypentan-2-one
CID 114854087
4-methoxybutanamide
CID 22414177
1-(2,2-difluoroethoxy)-6-methoxyhexan-3-one
CID 103147119
1-(5-bromo-4-oxopentoxy)-4-methylpentan-3-one
CID 147170335
1-cyclopentyl-6-methoxyhexan-3-one
CID 115815614
4-methoxybutanamide;hydrochloride
CID 141117964

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methoxypentan-2-one?
The IUPAC name of 1-bromo-5-methoxypentan-2-one (CID 12794990) is 1-bromo-5-methoxypentan-2-one.
What is the SMILES notation for 1-bromo-5-methoxypentan-2-one?
The canonical SMILES for 1-bromo-5-methoxypentan-2-one is COCCCC(=O)CBr.
What is the InChIKey of 1-bromo-5-methoxypentan-2-one?
The InChIKey is IHQFCWMMORFPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2/c1-9-4-2-3-6(8)5-7/h2-5H2,1H3.
What are the key properties of 1-bromo-5-methoxypentan-2-one?
1-bromo-5-methoxypentan-2-one has a molecular weight of 195.06 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methoxypentan-2-one is sourced from PubChem (CID 12794990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).