piperidin-4-one;hydrate;hydrochloride

C5H12ClNO2 — CID 2723901

IUPACpiperidin-4-one;hydrate;hydrochloride
SMILESCl.O.O=C1CCNCC1
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-0.46
Rot. Bonds

About piperidin-4-one;hydrate;hydrochloride

piperidin-4-one;hydrate;hydrochloride (PubChem CID 2723901) has the molecular formula C5H12ClNO2 and a molecular weight of 153.61 g/mol. Its IUPAC name is piperidin-4-one;hydrate;hydrochloride.

Molecular Properties

Compound Namepiperidin-4-one;hydrate;hydrochloride
PubChem CID2723901
Molecular FormulaC5H12ClNO2
Molecular Weight153.61 g/mol
Exact Mass153.06
IUPAC Namepiperidin-4-one;hydrate;hydrochloride
SMILESCl.O.O=C1CCNCC1
InChIInChI=1S/C5H9NO.ClH.H2O/c7-5-1-3-6-4-2-5;;/h6H,1-4H2;1H;1H2
InChIKeySXWRTZOXMUOJER-UHFFFAOYSA-N
XLogP-0.46
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Piperidone
CID 33721
4-Piperidone hydrochloride
CID 3084851
4-Piperidone (hydrochloride)
CID 11789260
Piperidin-4-one hydrate
CID 21584170
Hydrogen sulfate;piperidin-1-ium-4-one
CID 162408812
3-Fluoropiperidin-4-one
CID 25210511
(S)-3-Fluoropiperidin-4-one
CID 38372293
3,3-Difluoropiperidin-4-one hydrochloride
CID 72207601
3,3-Difluoro-4-piperidinone hydrochloride hydrate
CID 122197696
1-Methylpiperidin-1-ium-4-one
CID 3848252
Piperidin-1-ium-4-one
CID 6994866
Piperidin-1-ium-4-one;chloride;hydrate
CID 10931646

Frequently Asked Questions

What is the IUPAC name of piperidin-4-one;hydrate;hydrochloride?
The IUPAC name of piperidin-4-one;hydrate;hydrochloride (CID 2723901) is piperidin-4-one;hydrate;hydrochloride.
What is the SMILES notation for piperidin-4-one;hydrate;hydrochloride?
The canonical SMILES for piperidin-4-one;hydrate;hydrochloride is Cl.O.O=C1CCNCC1.
What is the InChIKey of piperidin-4-one;hydrate;hydrochloride?
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-4-one;hydrate;hydrochloride?
piperidin-4-one;hydrate;hydrochloride has a molecular weight of 153.61 g/mol, XLogP of -0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-one;hydrate;hydrochloride is sourced from PubChem (CID 2723901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).