2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate

C13H16ClNO5 — CID 14449696

IUPAC2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate
SMILESCC(C)(C)[n+]1ccc(-c2ccccc2)o1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H16NO.ClHO4/c1-13(2,3)14-10-9-12(15-14)11-7-5-4-6-8-11;2-1(3,4)5/h4-10H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIDJNHFOGECCZCZ-UHFFFAOYSA-M
MW301.73 g/mol
LogP-1.77
Rot. Bonds1

About 2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate

2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate (PubChem CID 14449696) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate.

Molecular Properties

Compound Name2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate
PubChem CID14449696
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate
SMILESCC(C)(C)[n+]1ccc(-c2ccccc2)o1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H16NO.ClHO4/c1-13(2,3)14-10-9-12(15-14)11-7-5-4-6-8-11;2-1(3,4)5/h4-10H,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIDJNHFOGECCZCZ-UHFFFAOYSA-M
XLogP-1.77
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 5-1.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate?
The IUPAC name of 2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate (CID 14449696) is 2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate.
What is the SMILES notation for 2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate?
The canonical SMILES for 2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate is CC(C)(C)[n+]1ccc(-c2ccccc2)o1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate?
The InChIKey is IDJNHFOGECCZCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NO.ClHO4/c1-13(2,3)14-10-9-12(15-14)11-7-5-4-6-8-11;2-1(3,4)5/h4-10H,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate?
2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate has a molecular weight of 301.73 g/mol, XLogP of -1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-phenyl-1,2-oxazol-2-ium perchlorate is sourced from PubChem (CID 14449696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).