piperidin-1-ium-4-one;chloride;hydrate

C5H12ClNO2 — CID 10931646

IUPACpiperidin-1-ium-4-one;chloride;hydrate
SMILESO.O=C1CC[NH2+]CC1.[Cl-]
InChIInChI=1S/C5H9NO.ClH.H2O/c7-5-1-3-6-4-2-5;;/h6H,1-4H2;1H;1H2
InChIKeySXWRTZOXMUOJER-UHFFFAOYSA-N
MW153.61 g/mol
LogP-4.91
Rot. Bonds

About piperidin-1-ium-4-one;chloride;hydrate

piperidin-1-ium-4-one;chloride;hydrate (PubChem CID 10931646) has the molecular formula C5H12ClNO2 and a molecular weight of 153.61 g/mol. Its IUPAC name is piperidin-1-ium-4-one;chloride;hydrate.

Molecular Properties

Compound Namepiperidin-1-ium-4-one;chloride;hydrate
PubChem CID10931646
Molecular FormulaC5H12ClNO2
Molecular Weight153.61 g/mol
Exact Mass153.06
IUPAC Namepiperidin-1-ium-4-one;chloride;hydrate
SMILESO.O=C1CC[NH2+]CC1.[Cl-]
InChIInChI=1S/C5H9NO.ClH.H2O/c7-5-1-3-6-4-2-5;;/h6H,1-4H2;1H;1H2
InChIKeySXWRTZOXMUOJER-UHFFFAOYSA-N
XLogP-4.91
TPSA65.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 5-4.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of piperidin-1-ium-4-one;chloride;hydrate?
The IUPAC name of piperidin-1-ium-4-one;chloride;hydrate (CID 10931646) is piperidin-1-ium-4-one;chloride;hydrate.
What is the SMILES notation for piperidin-1-ium-4-one;chloride;hydrate?
The canonical SMILES for piperidin-1-ium-4-one;chloride;hydrate is O.O=C1CC[NH2+]CC1.[Cl-].
What is the InChIKey of piperidin-1-ium-4-one;chloride;hydrate?
The InChIKey is SXWRTZOXMUOJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.ClH.H2O/c7-5-1-3-6-4-2-5;;/h6H,1-4H2;1H;1H2.
What are the key properties of piperidin-1-ium-4-one;chloride;hydrate?
piperidin-1-ium-4-one;chloride;hydrate has a molecular weight of 153.61 g/mol, XLogP of -4.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-ium-4-one;chloride;hydrate is sourced from PubChem (CID 10931646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).