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

C9H10BF4NO2 — CID 21291758

IUPAC2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate
SMILESCC[n+]1cc2cccc(O)c2o1.F[B-](F)(F)F
InChIInChI=1S/C9H9NO2.BF4/c1-2-10-6-7-4-3-5-8(11)9(7)12-10;2-1(3,4)5/h3-6H,2H2,1H3;/q;-1/p+1
InChIKeyYCTQYZNTVCRACX-UHFFFAOYSA-O
MW250.99 g/mol
LogP2.75
Rot. Bonds1

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

2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate (PubChem CID 21291758) has the molecular formula C9H10BF4NO2 and a molecular weight of 250.99 g/mol. Its IUPAC name is 2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate.

Molecular Properties

Compound Name2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate
PubChem CID21291758
Molecular FormulaC9H10BF4NO2
Molecular Weight250.99 g/mol
Exact Mass251.07
IUPAC Name2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate
SMILESCC[n+]1cc2cccc(O)c2o1.F[B-](F)(F)F
InChIInChI=1S/C9H9NO2.BF4/c1-2-10-6-7-4-3-5-8(11)9(7)12-10;2-1(3,4)5/h3-6H,2H2,1H3;/q;-1/p+1
InChIKeyYCTQYZNTVCRACX-UHFFFAOYSA-O
XLogP2.75
TPSA37.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.99
LogP ≤ 52.75
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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Related Compounds

1,2-Benzoxazol-7-ol
CID 21469959
N-Ethylbenzisoxazolium tetrafluoroborate
CID 3083861
2-Methyl-1,2-benzoxazol-2-ium
CID 13001661
N-methylbenzo[d]isoxazolium hydroxide
CID 129732787
7-hydroxy-N-methylbenzo[d]isoxazolium hydroxide
CID 133083693
2-Ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate
CID 134909102
2-Ethyl-1,2-benzoxazol-2-ium
CID 3083862
2-(1,2-Benzoxazol-2-ium-2-yl)ethanol tetrafluoroborate
CID 19931754
2-(1,2-Benzoxazol-2-ium-2-yl)ethanol
CID 19931755
2-Ethyl-1,2-benzoxazol-2-ium-7-ol tritetrafluoroborate
CID 19934149
2-Ethyl-7-hydroxy-1,2-benzisoxazolium
CID 19934150
1,2-Benzoxazol-7-ol;ethane
CID 67834211

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate?
The IUPAC name of 2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate (CID 21291758) is 2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate.
What is the SMILES notation for 2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate?
The canonical SMILES for 2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate is CC[n+]1cc2cccc(O)c2o1.F[B-](F)(F)F.
What is the InChIKey of 2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate?
The InChIKey is YCTQYZNTVCRACX-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9NO2.BF4/c1-2-10-6-7-4-3-5-8(11)9(7)12-10;2-1(3,4)5/h3-6H,2H2,1H3;/q;-1/p+1.
What are the key properties of 2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate?
2-ethyl-1,2-benzoxazol-2-ium-7-ol tetrafluoroborate has a molecular weight of 250.99 g/mol, XLogP of 2.75, 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 tetrafluoroborate is sourced from PubChem (CID 21291758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).