1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one

C9H17NO — CID 15619866

IUPAC1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one
SMILES[2H][15N]1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C(=O)C([2H])([2H])C1(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2,10+1/hD
InChIKeyJWUXJYZVKZKLTJ-AWFCJHQLSA-N
MW173.34 g/mol
LogP1.50
Rot. Bonds4

About 1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one

1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one (PubChem CID 15619866) has the molecular formula C9H17NO and a molecular weight of 173.34 g/mol. Its IUPAC name is 1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one.

Molecular Properties

Compound Name1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one
PubChem CID15619866
Molecular FormulaC9H17NO
Molecular Weight173.34 g/mol
Exact Mass173.23
IUPAC Name1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one
SMILES[2H][15N]1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C(=O)C([2H])([2H])C1(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2,10+1/hD
InChIKeyJWUXJYZVKZKLTJ-AWFCJHQLSA-N
XLogP1.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one?
The IUPAC name of 1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one (CID 15619866) is 1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one.
What is the SMILES notation for 1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one?
The canonical SMILES for 1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one is [2H][15N]1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C(=O)C([2H])([2H])C1(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one?
The InChIKey is JWUXJYZVKZKLTJ-AWFCJHQLSA-N. The full InChI is InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2,10+1/hD.
What are the key properties of 1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one?
1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one has a molecular weight of 173.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,5,5-pentadeuterio-2,2,6,6-tetrakis(trideuteriomethyl)(115N)azinan-4-one is sourced from PubChem (CID 15619866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).