5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide

C11H17BrN2O3 — CID 162336449

IUPAC5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide
SMILESC[NH+]1CCN(Cc2cc(=O)c(O)co2)CC1.[Br-]
InChIInChI=1S/C11H16N2O3.BrH/c1-12-2-4-13(5-3-12)7-9-6-10(14)11(15)8-16-9;/h6,8,15H,2-5,7H2,1H3;1H
InChIKeyCEQZFRNYPAYVOE-UHFFFAOYSA-N
MW305.17 g/mol
LogP-4.32
Rot. Bonds2

About 5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide

5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide (PubChem CID 162336449) has the molecular formula C11H17BrN2O3 and a molecular weight of 305.17 g/mol. Its IUPAC name is 5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide.

Molecular Properties

Compound Name5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide
PubChem CID162336449
Molecular FormulaC11H17BrN2O3
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC Name5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide
SMILESC[NH+]1CCN(Cc2cc(=O)c(O)co2)CC1.[Br-]
InChIInChI=1S/C11H16N2O3.BrH/c1-12-2-4-13(5-3-12)7-9-6-10(14)11(15)8-16-9;/h6,8,15H,2-5,7H2,1H3;1H
InChIKeyCEQZFRNYPAYVOE-UHFFFAOYSA-N
XLogP-4.32
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 5-4.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide 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 5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide?
The IUPAC name of 5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide (CID 162336449) is 5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide.
What is the SMILES notation for 5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide?
The canonical SMILES for 5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide is C[NH+]1CCN(Cc2cc(=O)c(O)co2)CC1.[Br-].
What is the InChIKey of 5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide?
The InChIKey is CEQZFRNYPAYVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3.BrH/c1-12-2-4-13(5-3-12)7-9-6-10(14)11(15)8-16-9;/h6,8,15H,2-5,7H2,1H3;1H.
What are the key properties of 5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide?
5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide has a molecular weight of 305.17 g/mol, XLogP of -4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[(4-methylpiperazin-4-ium-1-yl)methyl]pyran-4-one bromide is sourced from PubChem (CID 162336449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).