1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone

C7H12BrNO2 — CID 117273082

IUPAC1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(Br)C(O)C1
InChIInChI=1S/C7H12BrNO2/c1-5(10)9-3-2-6(8)7(11)4-9/h6-7,11H,2-4H2,1H3
InChIKeyVFOATBCFUCFUCY-UHFFFAOYSA-N
MW222.08 g/mol
LogP0.36
Rot. Bonds

About 1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone

1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone (PubChem CID 117273082) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone
PubChem CID117273082
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Name1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone
SMILESCC(=O)N1CCC(Br)C(O)C1
InChIInChI=1S/C7H12BrNO2/c1-5(10)9-3-2-6(8)7(11)4-9/h6-7,11H,2-4H2,1H3
InChIKeyVFOATBCFUCFUCY-UHFFFAOYSA-N
XLogP0.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 50.36
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

1-[(3R)-3-bromopyrrolidin-1-yl]ethanone
CID 66569138
1-(3-bromo-4-methylpiperidin-1-yl)ethanone
CID 102962242
1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]ethanone
CID 129394019
1-(4-bromopiperidin-1-yl)ethanone
CID 22894003
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
ethene;1-(3-methylpyrrolidin-1-yl)ethanone
CID 177026606
1-[(3S)-3-(iodomethyl)pyrrolidin-1-yl]ethanone
CID 96555506
N-(1-acetylpyrrolidin-3-yl)acetamide
CID 21285269
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
4-bromo-1-methylsulfonylpiperidin-3-ol
CID 13042967
1-(4,5-dimethylazepan-1-yl)ethanone
CID 139460502

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone (CID 117273082) is 1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone is CC(=O)N1CCC(Br)C(O)C1.
What is the InChIKey of 1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone?
The InChIKey is VFOATBCFUCFUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2/c1-5(10)9-3-2-6(8)7(11)4-9/h6-7,11H,2-4H2,1H3.
What are the key properties of 1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone?
1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone has a molecular weight of 222.08 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 117273082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).