2-tert-butyl-1,2-benzoxazol-2-ium;ethane

C13H20NO+ — CID 162029004

IUPAC2-tert-butyl-1,2-benzoxazol-2-ium;ethane
SMILESCC.CC(C)(C)[n+]1cc2ccccc2o1
InChIInChI=1S/C11H14NO.C2H6/c1-11(2,3)12-8-9-6-4-5-7-10(9)13-12;1-2/h4-8H,1-3H3;1-2H3/q+1;
InChIKeyFCNPXRXGMKZTCG-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.50
Rot. Bonds

About 2-tert-butyl-1,2-benzoxazol-2-ium;ethane

2-tert-butyl-1,2-benzoxazol-2-ium;ethane (PubChem CID 162029004) has the molecular formula C13H20NO+ and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-tert-butyl-1,2-benzoxazol-2-ium;ethane.

Molecular Properties

Compound Name2-tert-butyl-1,2-benzoxazol-2-ium;ethane
PubChem CID162029004
Molecular FormulaC13H20NO+
Molecular Weight206.31 g/mol
Exact Mass206.15
IUPAC Name2-tert-butyl-1,2-benzoxazol-2-ium;ethane
SMILESCC.CC(C)(C)[n+]1cc2ccccc2o1
InChIInChI=1S/C11H14NO.C2H6/c1-11(2,3)12-8-9-6-4-5-7-10(9)13-12;1-2/h4-8H,1-3H3;1-2H3/q+1;
InChIKeyFCNPXRXGMKZTCG-UHFFFAOYSA-N
XLogP3.50
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-1,2-benzoxazol-2-ium;ethane?
The IUPAC name of 2-tert-butyl-1,2-benzoxazol-2-ium;ethane (CID 162029004) is 2-tert-butyl-1,2-benzoxazol-2-ium;ethane.
What is the SMILES notation for 2-tert-butyl-1,2-benzoxazol-2-ium;ethane?
The canonical SMILES for 2-tert-butyl-1,2-benzoxazol-2-ium;ethane is CC.CC(C)(C)[n+]1cc2ccccc2o1.
What is the InChIKey of 2-tert-butyl-1,2-benzoxazol-2-ium;ethane?
The InChIKey is FCNPXRXGMKZTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO.C2H6/c1-11(2,3)12-8-9-6-4-5-7-10(9)13-12;1-2/h4-8H,1-3H3;1-2H3/q+1;.
What are the key properties of 2-tert-butyl-1,2-benzoxazol-2-ium;ethane?
2-tert-butyl-1,2-benzoxazol-2-ium;ethane has a molecular weight of 206.31 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,2-benzoxazol-2-ium;ethane is sourced from PubChem (CID 162029004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).