2-(azidomethyl)-5-hydroxypyran-4-one

C6H5N3O3 — CID 3703314

IUPAC2-(azidomethyl)-5-hydroxypyran-4-one
SMILES[N-]=[N+]=NCc1cc(=O)c(O)co1
InChIInChI=1S/C6H5N3O3/c7-9-8-2-4-1-5(10)6(11)3-12-4/h1,3,11H,2H2
InChIKeyJXQDOCGFKWWJKP-UHFFFAOYSA-N
MW167.12 g/mol
LogP1.16
Rot. Bonds2

About 2-(azidomethyl)-5-hydroxypyran-4-one

2-(azidomethyl)-5-hydroxypyran-4-one (PubChem CID 3703314) has the molecular formula C6H5N3O3 and a molecular weight of 167.12 g/mol. Its IUPAC name is 2-(azidomethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(azidomethyl)-5-hydroxypyran-4-one
PubChem CID3703314
Molecular FormulaC6H5N3O3
Molecular Weight167.12 g/mol
Exact Mass167.03
IUPAC Name2-(azidomethyl)-5-hydroxypyran-4-one
SMILES[N-]=[N+]=NCc1cc(=O)c(O)co1
InChIInChI=1S/C6H5N3O3/c7-9-8-2-4-1-5(10)6(11)3-12-4/h1,3,11H,2H2
InChIKeyJXQDOCGFKWWJKP-UHFFFAOYSA-N
XLogP1.16
TPSA99.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(azidomethyl)-5-hydroxypyran-4-one (CID 3703314) is 2-(azidomethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(azidomethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(azidomethyl)-5-hydroxypyran-4-one is [N-]=[N+]=NCc1cc(=O)c(O)co1.
What is the InChIKey of 2-(azidomethyl)-5-hydroxypyran-4-one?
The InChIKey is JXQDOCGFKWWJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O3/c7-9-8-2-4-1-5(10)6(11)3-12-4/h1,3,11H,2H2.
What are the key properties of 2-(azidomethyl)-5-hydroxypyran-4-one?
2-(azidomethyl)-5-hydroxypyran-4-one has a molecular weight of 167.12 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 3703314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).