2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one

C9H17NO2 — CID 12610996

IUPAC2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one
SMILESCC1(C)CC(=O)CC(C)(C)[NH+]1[O-]
InChIInChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h10H,5-6H2,1-4H3
InChIKeyQCJQZWOBJMCVPS-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.29
Rot. Bonds

About 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one

2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one (PubChem CID 12610996) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one.

Molecular Properties

Compound Name2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one
PubChem CID12610996
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one
SMILESCC1(C)CC(=O)CC(C)(C)[NH+]1[O-]
InChIInChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h10H,5-6H2,1-4H3
InChIKeyQCJQZWOBJMCVPS-UHFFFAOYSA-N
XLogP0.29
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one?
The IUPAC name of 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one (CID 12610996) is 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one.
What is the SMILES notation for 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one?
The canonical SMILES for 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one is CC1(C)CC(=O)CC(C)(C)[NH+]1[O-].
What is the InChIKey of 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one?
The InChIKey is QCJQZWOBJMCVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h10H,5-6H2,1-4H3.
What are the key properties of 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one?
2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one has a molecular weight of 171.24 g/mol, XLogP of 0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium-4-one is sourced from PubChem (CID 12610996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).