2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate

C9H10B3F12NO2-2 — CID 19934149

IUPAC2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate
SMILESCC[n+]1cc2cccc(O)c2o1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C9H9NO2.3BF4/c1-2-10-6-7-4-3-5-8(11)9(7)12-10;3*2-1(3,4)5/h3-6H,2H2,1H3;;;/q;3*-1/p+1
InChIKeyWDRPNVKTISAXGI-UHFFFAOYSA-O
MW424.60 g/mol
LogP5.35
Rot. Bonds1

About 2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate

2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate (PubChem CID 19934149) has the molecular formula C9H10B3F12NO2-2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate.

Molecular Properties

Compound Name2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate
PubChem CID19934149
Molecular FormulaC9H10B3F12NO2-2
Molecular Weight424.60 g/mol
Exact Mass425.08
IUPAC Name2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate
SMILESCC[n+]1cc2cccc(O)c2o1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C9H9NO2.3BF4/c1-2-10-6-7-4-3-5-8(11)9(7)12-10;3*2-1(3,4)5/h3-6H,2H2,1H3;;;/q;3*-1/p+1
InChIKeyWDRPNVKTISAXGI-UHFFFAOYSA-O
XLogP5.35
TPSA37.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.35
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-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate?
The IUPAC name of 2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate (CID 19934149) is 2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate.
What is the SMILES notation for 2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate?
The canonical SMILES for 2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate is CC[n+]1cc2cccc(O)c2o1.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate?
The InChIKey is WDRPNVKTISAXGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9NO2.3BF4/c1-2-10-6-7-4-3-5-8(11)9(7)12-10;3*2-1(3,4)5/h3-6H,2H2,1H3;;;/q;3*-1/p+1.
What are the key properties of 2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate?
2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate has a molecular weight of 424.60 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate is sourced from PubChem (CID 19934149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).