3-bromopiperidin-4-one;hydrochloride

C5H9BrClNO — CID 118999019

IUPAC3-bromopiperidin-4-one;hydrochloride
SMILESCl.O=C1CCNCC1Br
InChIInChI=1S/C5H8BrNO.ClH/c6-4-3-7-2-1-5(4)8;/h4,7H,1-3H2;1H
InChIKeyFEXBILDGVKDCMK-UHFFFAOYSA-N
MW214.49 g/mol
LogP0.73
Rot. Bonds

About 3-bromopiperidin-4-one;hydrochloride

3-bromopiperidin-4-one;hydrochloride (PubChem CID 118999019) has the molecular formula C5H9BrClNO and a molecular weight of 214.49 g/mol. Its IUPAC name is 3-bromopiperidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-bromopiperidin-4-one;hydrochloride
PubChem CID118999019
Molecular FormulaC5H9BrClNO
Molecular Weight214.49 g/mol
Exact Mass212.96
IUPAC Name3-bromopiperidin-4-one;hydrochloride
SMILESCl.O=C1CCNCC1Br
InChIInChI=1S/C5H8BrNO.ClH/c6-4-3-7-2-1-5(4)8;/h4,7H,1-3H2;1H
InChIKeyFEXBILDGVKDCMK-UHFFFAOYSA-N
XLogP0.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.49
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromopiperidin-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromopiperidin-4-one;hydrochloride?
The IUPAC name of 3-bromopiperidin-4-one;hydrochloride (CID 118999019) is 3-bromopiperidin-4-one;hydrochloride.
What is the SMILES notation for 3-bromopiperidin-4-one;hydrochloride?
The canonical SMILES for 3-bromopiperidin-4-one;hydrochloride is Cl.O=C1CCNCC1Br.
What is the InChIKey of 3-bromopiperidin-4-one;hydrochloride?
The InChIKey is FEXBILDGVKDCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO.ClH/c6-4-3-7-2-1-5(4)8;/h4,7H,1-3H2;1H.
What are the key properties of 3-bromopiperidin-4-one;hydrochloride?
3-bromopiperidin-4-one;hydrochloride has a molecular weight of 214.49 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopiperidin-4-one;hydrochloride is sourced from PubChem (CID 118999019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).