piperidin-4-one;dihydrate;hydrochloride

C5H14ClNO3 — CID 23081272

IUPACpiperidin-4-one;dihydrate;hydrochloride
SMILESCl.O.O.O=C1CCNCC1
InChIInChI=1S/C5H9NO.ClH.2H2O/c7-5-1-3-6-4-2-5;;;/h6H,1-4H2;1H;2*1H2
InChIKeyZVPHGRIDAYNYON-UHFFFAOYSA-N
MW171.62 g/mol
LogP-1.29
Rot. Bonds

About piperidin-4-one;dihydrate;hydrochloride

piperidin-4-one;dihydrate;hydrochloride (PubChem CID 23081272) has the molecular formula C5H14ClNO3 and a molecular weight of 171.62 g/mol. Its IUPAC name is piperidin-4-one;dihydrate;hydrochloride.

Molecular Properties

Compound Namepiperidin-4-one;dihydrate;hydrochloride
PubChem CID23081272
Molecular FormulaC5H14ClNO3
Molecular Weight171.62 g/mol
Exact Mass171.07
IUPAC Namepiperidin-4-one;dihydrate;hydrochloride
SMILESCl.O.O.O=C1CCNCC1
InChIInChI=1S/C5H9NO.ClH.2H2O/c7-5-1-3-6-4-2-5;;;/h6H,1-4H2;1H;2*1H2
InChIKeyZVPHGRIDAYNYON-UHFFFAOYSA-N
XLogP-1.29
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.62
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-one;dihydrate;hydrochloride?
The IUPAC name of piperidin-4-one;dihydrate;hydrochloride (CID 23081272) is piperidin-4-one;dihydrate;hydrochloride.
What is the SMILES notation for piperidin-4-one;dihydrate;hydrochloride?
The canonical SMILES for piperidin-4-one;dihydrate;hydrochloride is Cl.O.O.O=C1CCNCC1.
What is the InChIKey of piperidin-4-one;dihydrate;hydrochloride?
The InChIKey is ZVPHGRIDAYNYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.ClH.2H2O/c7-5-1-3-6-4-2-5;;;/h6H,1-4H2;1H;2*1H2.
What are the key properties of piperidin-4-one;dihydrate;hydrochloride?
piperidin-4-one;dihydrate;hydrochloride has a molecular weight of 171.62 g/mol, XLogP of -1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-one;dihydrate;hydrochloride is sourced from PubChem (CID 23081272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).