2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate

C9H10BF4NO — CID 3083861

IUPAC2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate
SMILESCC[n+]1cc2ccccc2o1.F[B-](F)(F)F
InChIInChI=1S/C9H10NO.BF4/c1-2-10-7-8-5-3-4-6-9(8)11-10;2-1(3,4)5/h3-7H,2H2,1H3;/q+1;-1
InChIKeyOQZKECHXPFSOMI-UHFFFAOYSA-N
MW234.99 g/mol
LogP3.04
Rot. Bonds1

About 2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate

2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate (PubChem CID 3083861) has the molecular formula C9H10BF4NO and a molecular weight of 234.99 g/mol. Its IUPAC name is 2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate
PubChem CID3083861
Molecular FormulaC9H10BF4NO
Molecular Weight234.99 g/mol
Exact Mass235.08
IUPAC Name2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate
SMILESCC[n+]1cc2ccccc2o1.F[B-](F)(F)F
InChIInChI=1S/C9H10NO.BF4/c1-2-10-7-8-5-3-4-6-9(8)11-10;2-1(3,4)5/h3-7H,2H2,1H3;/q+1;-1
InChIKeyOQZKECHXPFSOMI-UHFFFAOYSA-N
XLogP3.04
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.99
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate?
The IUPAC name of 2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate (CID 3083861) is 2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate.
What is the SMILES notation for 2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate?
The canonical SMILES for 2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate is CC[n+]1cc2ccccc2o1.F[B-](F)(F)F.
What is the InChIKey of 2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate?
The InChIKey is OQZKECHXPFSOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO.BF4/c1-2-10-7-8-5-3-4-6-9(8)11-10;2-1(3,4)5/h3-7H,2H2,1H3;/q+1;-1.
What are the key properties of 2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate?
2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate has a molecular weight of 234.99 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,2-benzoxazol-2-ium tetrafluoroborate is sourced from PubChem (CID 3083861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).