2-(azidomethyl)pyran-4-one

C6H5N3O2 — CID 10248299

IUPAC2-(azidomethyl)pyran-4-one
SMILES[N-]=[N+]=NCc1cc(=O)cco1
InChIInChI=1S/C6H5N3O2/c7-9-8-4-6-3-5(10)1-2-11-6/h1-3H,4H2
InChIKeyIVBYJNBJBABRTD-UHFFFAOYSA-N
MW151.12 g/mol
LogP1.45
Rot. Bonds2

About 2-(azidomethyl)pyran-4-one

2-(azidomethyl)pyran-4-one (PubChem CID 10248299) has the molecular formula C6H5N3O2 and a molecular weight of 151.12 g/mol. Its IUPAC name is 2-(azidomethyl)pyran-4-one.

Molecular Properties

Compound Name2-(azidomethyl)pyran-4-one
PubChem CID10248299
Molecular FormulaC6H5N3O2
Molecular Weight151.12 g/mol
Exact Mass151.04
IUPAC Name2-(azidomethyl)pyran-4-one
SMILES[N-]=[N+]=NCc1cc(=O)cco1
InChIInChI=1S/C6H5N3O2/c7-9-8-4-6-3-5(10)1-2-11-6/h1-3H,4H2
InChIKeyIVBYJNBJBABRTD-UHFFFAOYSA-N
XLogP1.45
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 51.45
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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Related Compounds

4H-Pyran-4-one, 2-(azidomethyl)-5-hydroxy-
CID 3703314
2-(Azidomethyl)-5-methylpyran-4-one
CID 59300019
2-(Diaminomethyl)pyran-4-one
CID 160533514
Bis(2-(azidomethyl)pyran-4-one);copper
CID 10248298
Bis(2-(azidomethyl)pyran-4-one);nickel
CID 10428640
Bis(2-(azidomethyl)pyran-4-one);ZINC
CID 10429072
2-(Azidomethyl)-5-methoxypyran-4-one
CID 14876278
(2-Methoxy-4-oxocyclohexa-2,5-dien-1-yl)iminoazanide
CID 163137963

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)pyran-4-one?
The IUPAC name of 2-(azidomethyl)pyran-4-one (CID 10248299) is 2-(azidomethyl)pyran-4-one.
What is the SMILES notation for 2-(azidomethyl)pyran-4-one?
The canonical SMILES for 2-(azidomethyl)pyran-4-one is [N-]=[N+]=NCc1cc(=O)cco1.
What is the InChIKey of 2-(azidomethyl)pyran-4-one?
The InChIKey is IVBYJNBJBABRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2/c7-9-8-4-6-3-5(10)1-2-11-6/h1-3H,4H2.
What are the key properties of 2-(azidomethyl)pyran-4-one?
2-(azidomethyl)pyran-4-one has a molecular weight of 151.12 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)pyran-4-one is sourced from PubChem (CID 10248299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).