1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one

C12H17NO — CID 118893098

IUPAC1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one
SMILES[2H]C1([2H])C=CC=C(CN2CCC(=O)CC2)C1([2H])[2H]
InChIInChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-2,4H,3,5-10H2/i3D2,5D2
InChIKeyZWSJFBKRGHSWSI-JAJFWILCSA-N
MW195.30 g/mol
LogP1.93
Rot. Bonds2

About 1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one

1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one (PubChem CID 118893098) has the molecular formula C12H17NO and a molecular weight of 195.30 g/mol. Its IUPAC name is 1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one
PubChem CID118893098
Molecular FormulaC12H17NO
Molecular Weight195.30 g/mol
Exact Mass195.16
IUPAC Name1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one
SMILES[2H]C1([2H])C=CC=C(CN2CCC(=O)CC2)C1([2H])[2H]
InChIInChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-2,4H,3,5-10H2/i3D2,5D2
InChIKeyZWSJFBKRGHSWSI-JAJFWILCSA-N
XLogP1.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one?
The IUPAC name of 1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one (CID 118893098) is 1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one.
What is the SMILES notation for 1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one?
The canonical SMILES for 1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one is [2H]C1([2H])C=CC=C(CN2CCC(=O)CC2)C1([2H])[2H].
What is the InChIKey of 1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one?
The InChIKey is ZWSJFBKRGHSWSI-JAJFWILCSA-N. The full InChI is InChI=1S/C12H17NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-2,4H,3,5-10H2/i3D2,5D2.
What are the key properties of 1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one?
1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one has a molecular weight of 195.30 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5,6,6-tetradeuteriocyclohexa-1,3-dien-1-yl)methyl]piperidin-4-one is sourced from PubChem (CID 118893098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).