1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione

C12H19N3O2 — CID 79776817

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione
SMILESCC1CN(C2CN3CCC2CC3)C(=O)NC1=O
InChIInChI=1S/C12H19N3O2/c1-8-6-15(12(17)13-11(8)16)10-7-14-4-2-9(10)3-5-14/h8-10H,2-7H2,1H3,(H,13,16,17)
InChIKeyHMVHHEHYIMLZNM-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.27
Rot. Bonds1

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione

1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 79776817) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione
PubChem CID79776817
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione
SMILESCC1CN(C2CN3CCC2CC3)C(=O)NC1=O
InChIInChI=1S/C12H19N3O2/c1-8-6-15(12(17)13-11(8)16)10-7-14-4-2-9(10)3-5-14/h8-10H,2-7H2,1H3,(H,13,16,17)
InChIKeyHMVHHEHYIMLZNM-UHFFFAOYSA-N
XLogP0.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione (CID 79776817) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione is CC1CN(C2CN3CCC2CC3)C(=O)NC1=O.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is HMVHHEHYIMLZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8-6-15(12(17)13-11(8)16)10-7-14-4-2-9(10)3-5-14/h8-10H,2-7H2,1H3,(H,13,16,17).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione?
1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 237.30 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 79776817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).