3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

C6H8N4O2 — CID 19602468

IUPAC3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILES[N-]=[N+]=NCC1CN2C(=O)CC2O1
InChIInChI=1S/C6H8N4O2/c7-9-8-2-4-3-10-5(11)1-6(10)12-4/h4,6H,1-3H2
InChIKeyBTNALJLMOCPLIL-UHFFFAOYSA-N
MW168.16 g/mol
LogP0.25
Rot. Bonds2

About 3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 19602468) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID19602468
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILES[N-]=[N+]=NCC1CN2C(=O)CC2O1
InChIInChI=1S/C6H8N4O2/c7-9-8-2-4-3-10-5(11)1-6(10)12-4/h4,6H,1-3H2
InChIKeyBTNALJLMOCPLIL-UHFFFAOYSA-N
XLogP0.25
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 50.25
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 3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (CID 19602468) is 3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is [N-]=[N+]=NCC1CN2C(=O)CC2O1.
What is the InChIKey of 3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is BTNALJLMOCPLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c7-9-8-2-4-3-10-5(11)1-6(10)12-4/h4,6H,1-3H2.
What are the key properties of 3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 168.16 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 19602468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).