2-(hydroxymethyl)-1,3,5-oxadiazin-4-one

C4H4N2O3 — CID 91377164

IUPAC2-(hydroxymethyl)-1,3,5-oxadiazin-4-one
SMILESO=c1ncoc(CO)n1
InChIInChI=1S/C4H4N2O3/c7-1-3-6-4(8)5-2-9-3/h2,7H,1H2
InChIKeyNJPXOXTVWKGECM-UHFFFAOYSA-N
MW128.09 g/mol
LogP-1.08
Rot. Bonds1

About 2-(hydroxymethyl)-1,3,5-oxadiazin-4-one

2-(hydroxymethyl)-1,3,5-oxadiazin-4-one (PubChem CID 91377164) has the molecular formula C4H4N2O3 and a molecular weight of 128.09 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1,3,5-oxadiazin-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-1,3,5-oxadiazin-4-one
PubChem CID91377164
Molecular FormulaC4H4N2O3
Molecular Weight128.09 g/mol
Exact Mass128.02
IUPAC Name2-(hydroxymethyl)-1,3,5-oxadiazin-4-one
SMILESO=c1ncoc(CO)n1
InChIInChI=1S/C4H4N2O3/c7-1-3-6-4(8)5-2-9-3/h2,7H,1H2
InChIKeyNJPXOXTVWKGECM-UHFFFAOYSA-N
XLogP-1.08
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.09
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1,3,5-oxadiazin-4-one?
The IUPAC name of 2-(hydroxymethyl)-1,3,5-oxadiazin-4-one (CID 91377164) is 2-(hydroxymethyl)-1,3,5-oxadiazin-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-1,3,5-oxadiazin-4-one?
The canonical SMILES for 2-(hydroxymethyl)-1,3,5-oxadiazin-4-one is O=c1ncoc(CO)n1.
What is the InChIKey of 2-(hydroxymethyl)-1,3,5-oxadiazin-4-one?
The InChIKey is NJPXOXTVWKGECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O3/c7-1-3-6-4(8)5-2-9-3/h2,7H,1H2.
What are the key properties of 2-(hydroxymethyl)-1,3,5-oxadiazin-4-one?
2-(hydroxymethyl)-1,3,5-oxadiazin-4-one has a molecular weight of 128.09 g/mol, XLogP of -1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1,3,5-oxadiazin-4-one is sourced from PubChem (CID 91377164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).