1-methylpiperidin-4-one;hydrate

C6H13NO2 — CID 22079535

IUPAC1-methylpiperidin-4-one;hydrate
SMILESCN1CCC(=O)CC1.O
InChIInChI=1S/C6H11NO.H2O/c1-7-4-2-6(8)3-5-7;/h2-5H2,1H3;1H2
InChIKeyVOQRWMVOPWWPLW-UHFFFAOYSA-N
MW131.18 g/mol
LogP-0.54
Rot. Bonds

About 1-methylpiperidin-4-one;hydrate

1-methylpiperidin-4-one;hydrate (PubChem CID 22079535) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is 1-methylpiperidin-4-one;hydrate.

Molecular Properties

Compound Name1-methylpiperidin-4-one;hydrate
PubChem CID22079535
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name1-methylpiperidin-4-one;hydrate
SMILESCN1CCC(=O)CC1.O
InChIInChI=1S/C6H11NO.H2O/c1-7-4-2-6(8)3-5-7;/h2-5H2,1H3;1H2
InChIKeyVOQRWMVOPWWPLW-UHFFFAOYSA-N
XLogP-0.54
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidin-4-one;hydrate?
The IUPAC name of 1-methylpiperidin-4-one;hydrate (CID 22079535) is 1-methylpiperidin-4-one;hydrate.
What is the SMILES notation for 1-methylpiperidin-4-one;hydrate?
The canonical SMILES for 1-methylpiperidin-4-one;hydrate is CN1CCC(=O)CC1.O.
What is the InChIKey of 1-methylpiperidin-4-one;hydrate?
The InChIKey is VOQRWMVOPWWPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.H2O/c1-7-4-2-6(8)3-5-7;/h2-5H2,1H3;1H2.
What are the key properties of 1-methylpiperidin-4-one;hydrate?
1-methylpiperidin-4-one;hydrate has a molecular weight of 131.18 g/mol, XLogP of -0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidin-4-one;hydrate is sourced from PubChem (CID 22079535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).