1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione

C8H13N3O3 — CID 20563900

IUPAC1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione
SMILESO=C1CN(C2CCCCO2)NC(=O)N1
InChIInChI=1S/C8H13N3O3/c12-6-5-11(10-8(13)9-6)7-3-1-2-4-14-7/h7H,1-5H2,(H2,9,10,12,13)
InChIKeyIPAMMDANHGLCIO-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.43
Rot. Bonds1

About 1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione

1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione (PubChem CID 20563900) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione.

Molecular Properties

Compound Name1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione
PubChem CID20563900
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione
SMILESO=C1CN(C2CCCCO2)NC(=O)N1
InChIInChI=1S/C8H13N3O3/c12-6-5-11(10-8(13)9-6)7-3-1-2-4-14-7/h7H,1-5H2,(H2,9,10,12,13)
InChIKeyIPAMMDANHGLCIO-UHFFFAOYSA-N
XLogP-0.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione?
The IUPAC name of 1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione (CID 20563900) is 1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione.
What is the SMILES notation for 1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione?
The canonical SMILES for 1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione is O=C1CN(C2CCCCO2)NC(=O)N1.
What is the InChIKey of 1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione?
The InChIKey is IPAMMDANHGLCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c12-6-5-11(10-8(13)9-6)7-3-1-2-4-14-7/h7H,1-5H2,(H2,9,10,12,13).
What are the key properties of 1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione?
1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione has a molecular weight of 199.21 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-1,2,4-triazinane-3,5-dione is sourced from PubChem (CID 20563900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).