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

C10H13N3O3 — CID 90287614

IUPAC2-(azidomethyl)-5-butoxypyran-4-one
SMILESCCCCOc1coc(CN=[N+]=[N-])cc1=O
InChIInChI=1S/C10H13N3O3/c1-2-3-4-15-10-7-16-8(5-9(10)14)6-12-13-11/h5,7H,2-4,6H2,1H3
InChIKeyARBREWLTJZVXJA-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.63
Rot. Bonds6

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

2-(azidomethyl)-5-butoxypyran-4-one (PubChem CID 90287614) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-(azidomethyl)-5-butoxypyran-4-one.

Molecular Properties

Compound Name2-(azidomethyl)-5-butoxypyran-4-one
PubChem CID90287614
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name2-(azidomethyl)-5-butoxypyran-4-one
SMILESCCCCOc1coc(CN=[N+]=[N-])cc1=O
InChIInChI=1S/C10H13N3O3/c1-2-3-4-15-10-7-16-8(5-9(10)14)6-12-13-11/h5,7H,2-4,6H2,1H3
InChIKeyARBREWLTJZVXJA-UHFFFAOYSA-N
XLogP2.63
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butoxypyran-4-one?
The IUPAC name of 2-(azidomethyl)-5-butoxypyran-4-one (CID 90287614) is 2-(azidomethyl)-5-butoxypyran-4-one.
What is the SMILES notation for 2-(azidomethyl)-5-butoxypyran-4-one?
The canonical SMILES for 2-(azidomethyl)-5-butoxypyran-4-one is CCCCOc1coc(CN=[N+]=[N-])cc1=O.
What is the InChIKey of 2-(azidomethyl)-5-butoxypyran-4-one?
The InChIKey is ARBREWLTJZVXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-2-3-4-15-10-7-16-8(5-9(10)14)6-12-13-11/h5,7H,2-4,6H2,1H3.
What are the key properties of 2-(azidomethyl)-5-butoxypyran-4-one?
2-(azidomethyl)-5-butoxypyran-4-one has a molecular weight of 223.23 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-butoxypyran-4-one is sourced from PubChem (CID 90287614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).