4-(azidomethyl)-5-tert-butyl-1,3-oxazole

C8H12N4O — CID 138376796

IUPAC4-(azidomethyl)-5-tert-butyl-1,3-oxazole
SMILESCC(C)(C)c1ocnc1CN=[N+]=[N-]
InChIInChI=1S/C8H12N4O/c1-8(2,3)7-6(4-11-12-9)10-5-13-7/h5H,4H2,1-3H3
InChIKeyRIAIAJRFFOTKLI-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.78
Rot. Bonds2

About 4-(azidomethyl)-5-tert-butyl-1,3-oxazole

4-(azidomethyl)-5-tert-butyl-1,3-oxazole (PubChem CID 138376796) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-(azidomethyl)-5-tert-butyl-1,3-oxazole.

Molecular Properties

Compound Name4-(azidomethyl)-5-tert-butyl-1,3-oxazole
PubChem CID138376796
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name4-(azidomethyl)-5-tert-butyl-1,3-oxazole
SMILESCC(C)(C)c1ocnc1CN=[N+]=[N-]
InChIInChI=1S/C8H12N4O/c1-8(2,3)7-6(4-11-12-9)10-5-13-7/h5H,4H2,1-3H3
InChIKeyRIAIAJRFFOTKLI-UHFFFAOYSA-N
XLogP2.78
TPSA74.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.78
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 4-(azidomethyl)-5-tert-butyl-1,3-oxazole?
The IUPAC name of 4-(azidomethyl)-5-tert-butyl-1,3-oxazole (CID 138376796) is 4-(azidomethyl)-5-tert-butyl-1,3-oxazole.
What is the SMILES notation for 4-(azidomethyl)-5-tert-butyl-1,3-oxazole?
The canonical SMILES for 4-(azidomethyl)-5-tert-butyl-1,3-oxazole is CC(C)(C)c1ocnc1CN=[N+]=[N-].
What is the InChIKey of 4-(azidomethyl)-5-tert-butyl-1,3-oxazole?
The InChIKey is RIAIAJRFFOTKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-8(2,3)7-6(4-11-12-9)10-5-13-7/h5H,4H2,1-3H3.
What are the key properties of 4-(azidomethyl)-5-tert-butyl-1,3-oxazole?
4-(azidomethyl)-5-tert-butyl-1,3-oxazole has a molecular weight of 180.21 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-5-tert-butyl-1,3-oxazole is sourced from PubChem (CID 138376796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).