2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate

C9H10BF4NO2 — CID 19931754

IUPAC2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate
SMILESF[B-](F)(F)F.OCC[n+]1cc2ccccc2o1
InChIInChI=1S/C9H10NO2.BF4/c11-6-5-10-7-8-3-1-2-4-9(8)12-10;2-1(3,4)5/h1-4,7,11H,5-6H2;/q+1;-1
InChIKeyVLPKFBPXILSOCH-UHFFFAOYSA-N
MW250.99 g/mol
LogP2.01
Rot. Bonds2

About 2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate

2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate (PubChem CID 19931754) has the molecular formula C9H10BF4NO2 and a molecular weight of 250.99 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate.

Molecular Properties

Compound Name2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate
PubChem CID19931754
Molecular FormulaC9H10BF4NO2
Molecular Weight250.99 g/mol
Exact Mass251.07
IUPAC Name2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate
SMILESF[B-](F)(F)F.OCC[n+]1cc2ccccc2o1
InChIInChI=1S/C9H10NO2.BF4/c11-6-5-10-7-8-3-1-2-4-9(8)12-10;2-1(3,4)5/h1-4,7,11H,5-6H2;/q+1;-1
InChIKeyVLPKFBPXILSOCH-UHFFFAOYSA-N
XLogP2.01
TPSA37.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.99
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate?
The IUPAC name of 2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate (CID 19931754) is 2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate.
What is the SMILES notation for 2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate?
The canonical SMILES for 2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate is F[B-](F)(F)F.OCC[n+]1cc2ccccc2o1.
What is the InChIKey of 2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate?
The InChIKey is VLPKFBPXILSOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO2.BF4/c11-6-5-10-7-8-3-1-2-4-9(8)12-10;2-1(3,4)5/h1-4,7,11H,5-6H2;/q+1;-1.
What are the key properties of 2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate?
2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate has a molecular weight of 250.99 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate is sourced from PubChem (CID 19931754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).