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

C7H7N3O3 — CID 14876278

IUPAC2-(azidomethyl)-5-methoxypyran-4-one
SMILESCOc1coc(CN=[N+]=[N-])cc1=O
InChIInChI=1S/C7H7N3O3/c1-12-7-4-13-5(2-6(7)11)3-9-10-8/h2,4H,3H2,1H3
InChIKeyNKOUTKPTXYKVCP-UHFFFAOYSA-N
MW181.15 g/mol
LogP1.46
Rot. Bonds3

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

2-(azidomethyl)-5-methoxypyran-4-one (PubChem CID 14876278) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2-(azidomethyl)-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-(azidomethyl)-5-methoxypyran-4-one
PubChem CID14876278
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name2-(azidomethyl)-5-methoxypyran-4-one
SMILESCOc1coc(CN=[N+]=[N-])cc1=O
InChIInChI=1S/C7H7N3O3/c1-12-7-4-13-5(2-6(7)11)3-9-10-8/h2,4H,3H2,1H3
InChIKeyNKOUTKPTXYKVCP-UHFFFAOYSA-N
XLogP1.46
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 51.46
H-Bond Donors ≤ 50
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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Related Compounds

4H-Pyran-4-one, 2-(azidomethyl)-5-hydroxy-
CID 3703314
2-Aminomethyl-5-methoxy-pyran-4-one
CID 5079829
(5-Methoxy-4-oxopyran-2-yl)methylazanium bromide
CID 14876279
2-(Azidomethyl)-5-methylpyran-4-one
CID 59300019
2-(Azidomethyl)-5-butoxypyran-4-one
CID 90287614
6-(Azidomethyl)-3-butoxy-4-oxopyran-2-carbaldehyde
CID 173500031
2-(Azidomethyl)pyran-4-one
CID 10248299
2-(Aminomethyl)-5-methoxy-4H-pyran-4-one--hydrogen bromide (1/1)
CID 24213127
2-(Azidomethyl)-5-propoxypyran-4-one
CID 42625753
2-[[Diazonio(ethyl)amino]methyl]-5-methoxy-4-oxopyran
CID 112456788
2-[[Diazonio(methyl)amino]methyl]-5-methoxy-4-oxopyran
CID 112456794
(2-Methoxy-4-oxocyclohexa-2,5-dien-1-yl)iminoazanide
CID 163137963

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-5-methoxypyran-4-one?
The IUPAC name of 2-(azidomethyl)-5-methoxypyran-4-one (CID 14876278) is 2-(azidomethyl)-5-methoxypyran-4-one.
What is the SMILES notation for 2-(azidomethyl)-5-methoxypyran-4-one?
The canonical SMILES for 2-(azidomethyl)-5-methoxypyran-4-one is COc1coc(CN=[N+]=[N-])cc1=O.
What is the InChIKey of 2-(azidomethyl)-5-methoxypyran-4-one?
The InChIKey is NKOUTKPTXYKVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c1-12-7-4-13-5(2-6(7)11)3-9-10-8/h2,4H,3H2,1H3.
What are the key properties of 2-(azidomethyl)-5-methoxypyran-4-one?
2-(azidomethyl)-5-methoxypyran-4-one has a molecular weight of 181.15 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-methoxypyran-4-one is sourced from PubChem (CID 14876278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).