3-tert-butylbenzo[f][1,3]benzoxazol-3-ium

C15H16NO+ — CID 153488295

IUPAC3-tert-butylbenzo[f][1,3]benzoxazol-3-ium
SMILESCC(C)(C)[n+]1coc2cc3ccccc3cc21
InChIInChI=1S/C15H16NO/c1-15(2,3)16-10-17-14-9-12-7-5-4-6-11(12)8-13(14)16/h4-10H,1-3H3/q+1
InChIKeyOMQUJQOUCLNVGZ-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.63
Rot. Bonds

About 3-tert-butylbenzo[f][1,3]benzoxazol-3-ium

3-tert-butylbenzo[f][1,3]benzoxazol-3-ium (PubChem CID 153488295) has the molecular formula C15H16NO+ and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-tert-butylbenzo[f][1,3]benzoxazol-3-ium.

Molecular Properties

Compound Name3-tert-butylbenzo[f][1,3]benzoxazol-3-ium
PubChem CID153488295
Molecular FormulaC15H16NO+
Molecular Weight226.30 g/mol
Exact Mass226.12
IUPAC Name3-tert-butylbenzo[f][1,3]benzoxazol-3-ium
SMILESCC(C)(C)[n+]1coc2cc3ccccc3cc21
InChIInChI=1S/C15H16NO/c1-15(2,3)16-10-17-14-9-12-7-5-4-6-11(12)8-13(14)16/h4-10H,1-3H3/q+1
InChIKeyOMQUJQOUCLNVGZ-UHFFFAOYSA-N
XLogP3.63
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-tert-butylbenzo[f][1,3]benzoxazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-3-cyclohexylquinolin-1-ium
CID 155615482
2,3-ditert-butylnaphthalene
CID 14173307
2,2-dimethylpropane;naphthalene
CID 91188461
2-tert-butyl-1,2-benzoxazol-2-ium;ethane
CID 162029004
anthracene;ethane;naphthalene
CID 159079166
ethane;pentacene
CID 91470616
1,10-ditert-butyl-1,10-phenanthroline-1,10-diium;ethane
CID 158514137
anthracene;benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene;propane
CID 161162660
anthracene;silane
CID 131739126
lithium anthracene
CID 22662646
anthracene;vanadium
CID 173418141
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylbenzo[f][1,3]benzoxazol-3-ium?
The IUPAC name of 3-tert-butylbenzo[f][1,3]benzoxazol-3-ium (CID 153488295) is 3-tert-butylbenzo[f][1,3]benzoxazol-3-ium.
What is the SMILES notation for 3-tert-butylbenzo[f][1,3]benzoxazol-3-ium?
The canonical SMILES for 3-tert-butylbenzo[f][1,3]benzoxazol-3-ium is CC(C)(C)[n+]1coc2cc3ccccc3cc21.
What is the InChIKey of 3-tert-butylbenzo[f][1,3]benzoxazol-3-ium?
The InChIKey is OMQUJQOUCLNVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO/c1-15(2,3)16-10-17-14-9-12-7-5-4-6-11(12)8-13(14)16/h4-10H,1-3H3/q+1.
What are the key properties of 3-tert-butylbenzo[f][1,3]benzoxazol-3-ium?
3-tert-butylbenzo[f][1,3]benzoxazol-3-ium has a molecular weight of 226.30 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylbenzo[f][1,3]benzoxazol-3-ium is sourced from PubChem (CID 153488295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).