2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one

C11H20BrNO2 — CID 107404078

IUPAC2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C11H20BrNO2/c1-3-9(12)10(14)13-7-4-5-11(2,15)6-8-13/h9,15H,3-8H2,1-2H3
InChIKeyPYYRCALCWWJAIH-UHFFFAOYSA-N
MW278.19 g/mol
LogP1.92
Rot. Bonds2

About 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one

2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one (PubChem CID 107404078) has the molecular formula C11H20BrNO2 and a molecular weight of 278.19 g/mol. Its IUPAC name is 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
PubChem CID107404078
Molecular FormulaC11H20BrNO2
Molecular Weight278.19 g/mol
Exact Mass277.07
IUPAC Name2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C11H20BrNO2/c1-3-9(12)10(14)13-7-4-5-11(2,15)6-8-13/h9,15H,3-8H2,1-2H3
InChIKeyPYYRCALCWWJAIH-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]butan-1-one
CID 112737673
5-Bromo-1-[4-hydroxy-4-(trifluoromethyl)azepan-1-yl]pentan-1-one
CID 112737674
1-[5-Hydroxy-3,5-dimethyl-3-(methylidene-lambda3-bromanyl)azepan-1-yl]ethanone
CID 164038197
2-Bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one
CID 107404069
2-Bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107404072
3-Bromo-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107404079
2-Bromo-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropan-1-one
CID 107404082
1-(4-Hydroxy-4-methylazepan-1-yl)-2-methylpropan-1-one
CID 107406005
1-(4-Hydroxy-4-methylazepan-1-yl)pentan-1-one
CID 107406006
1-(4-Hydroxy-4-methylazepan-1-yl)hexan-1-one
CID 107406032
1-(4-Hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutan-1-one
CID 107406057
1-(4-Hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one
CID 107406100

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one (CID 107404078) is 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one is CCC(Br)C(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one?
The InChIKey is PYYRCALCWWJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2/c1-3-9(12)10(14)13-7-4-5-11(2,15)6-8-13/h9,15H,3-8H2,1-2H3.
What are the key properties of 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one?
2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one has a molecular weight of 278.19 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one is sourced from PubChem (CID 107404078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).