6-(azidomethyl)oxan-2-one

C6H9N3O2 — CID 10583002

IUPAC6-(azidomethyl)oxan-2-one
SMILES[N-]=[N+]=NCC1CCCC(=O)O1
InChIInChI=1S/C6H9N3O2/c7-9-8-4-5-2-1-3-6(10)11-5/h5H,1-4H2
InChIKeyGOCLKZIRKPPILW-UHFFFAOYSA-N
MW155.16 g/mol
LogP1.39
Rot. Bonds2

About 6-(azidomethyl)oxan-2-one

6-(azidomethyl)oxan-2-one (PubChem CID 10583002) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 6-(azidomethyl)oxan-2-one.

Molecular Properties

Compound Name6-(azidomethyl)oxan-2-one
PubChem CID10583002
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name6-(azidomethyl)oxan-2-one
SMILES[N-]=[N+]=NCC1CCCC(=O)O1
InChIInChI=1S/C6H9N3O2/c7-9-8-4-5-2-1-3-6(10)11-5/h5H,1-4H2
InChIKeyGOCLKZIRKPPILW-UHFFFAOYSA-N
XLogP1.39
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-(azidomethyl)oxan-2-one?
The IUPAC name of 6-(azidomethyl)oxan-2-one (CID 10583002) is 6-(azidomethyl)oxan-2-one.
What is the SMILES notation for 6-(azidomethyl)oxan-2-one?
The canonical SMILES for 6-(azidomethyl)oxan-2-one is [N-]=[N+]=NCC1CCCC(=O)O1.
What is the InChIKey of 6-(azidomethyl)oxan-2-one?
The InChIKey is GOCLKZIRKPPILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c7-9-8-4-5-2-1-3-6(10)11-5/h5H,1-4H2.
What are the key properties of 6-(azidomethyl)oxan-2-one?
6-(azidomethyl)oxan-2-one has a molecular weight of 155.16 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azidomethyl)oxan-2-one is sourced from PubChem (CID 10583002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).