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

C7H7N3O2 — CID 59300019

IUPAC2-(azidomethyl)-5-methylpyran-4-one
SMILESCc1coc(CN=[N+]=[N-])cc1=O
InChIInChI=1S/C7H7N3O2/c1-5-4-12-6(2-7(5)11)3-9-10-8/h2,4H,3H2,1H3
InChIKeyLYKYNACTMJHKKV-UHFFFAOYSA-N
MW165.15 g/mol
LogP1.76
Rot. Bonds2

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

2-(azidomethyl)-5-methylpyran-4-one (PubChem CID 59300019) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-(azidomethyl)-5-methylpyran-4-one.

Molecular Properties

Compound Name2-(azidomethyl)-5-methylpyran-4-one
PubChem CID59300019
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name2-(azidomethyl)-5-methylpyran-4-one
SMILESCc1coc(CN=[N+]=[N-])cc1=O
InChIInChI=1S/C7H7N3O2/c1-5-4-12-6(2-7(5)11)3-9-10-8/h2,4H,3H2,1H3
InChIKeyLYKYNACTMJHKKV-UHFFFAOYSA-N
XLogP1.76
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 51.76
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 2-(azidomethyl)-5-methylpyran-4-one?
The IUPAC name of 2-(azidomethyl)-5-methylpyran-4-one (CID 59300019) is 2-(azidomethyl)-5-methylpyran-4-one.
What is the SMILES notation for 2-(azidomethyl)-5-methylpyran-4-one?
The canonical SMILES for 2-(azidomethyl)-5-methylpyran-4-one is Cc1coc(CN=[N+]=[N-])cc1=O.
What is the InChIKey of 2-(azidomethyl)-5-methylpyran-4-one?
The InChIKey is LYKYNACTMJHKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-5-4-12-6(2-7(5)11)3-9-10-8/h2,4H,3H2,1H3.
What are the key properties of 2-(azidomethyl)-5-methylpyran-4-one?
2-(azidomethyl)-5-methylpyran-4-one has a molecular weight of 165.15 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-methylpyran-4-one is sourced from PubChem (CID 59300019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).