4-(azidomethylidene)oxane

C6H9N3O — CID 152601069

IUPAC4-(azidomethylidene)oxane
SMILES[N-]=[N+]=NC=C1CCOCC1
InChIInChI=1S/C6H9N3O/c7-9-8-5-6-1-3-10-4-2-6/h5H,1-4H2
InChIKeyYXNSSAFNIODSJQ-UHFFFAOYSA-N
MW139.16 g/mol
LogP1.99
Rot. Bonds1

About 4-(azidomethylidene)oxane

4-(azidomethylidene)oxane (PubChem CID 152601069) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 4-(azidomethylidene)oxane.

Molecular Properties

Compound Name4-(azidomethylidene)oxane
PubChem CID152601069
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name4-(azidomethylidene)oxane
SMILES[N-]=[N+]=NC=C1CCOCC1
InChIInChI=1S/C6H9N3O/c7-9-8-5-6-1-3-10-4-2-6/h5H,1-4H2
InChIKeyYXNSSAFNIODSJQ-UHFFFAOYSA-N
XLogP1.99
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(azidomethylidene)oxane?
The IUPAC name of 4-(azidomethylidene)oxane (CID 152601069) is 4-(azidomethylidene)oxane.
What is the SMILES notation for 4-(azidomethylidene)oxane?
The canonical SMILES for 4-(azidomethylidene)oxane is [N-]=[N+]=NC=C1CCOCC1.
What is the InChIKey of 4-(azidomethylidene)oxane?
The InChIKey is YXNSSAFNIODSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c7-9-8-5-6-1-3-10-4-2-6/h5H,1-4H2.
What are the key properties of 4-(azidomethylidene)oxane?
4-(azidomethylidene)oxane has a molecular weight of 139.16 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethylidene)oxane is sourced from PubChem (CID 152601069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).