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

C10H12BF4NO2 — CID 134909102

IUPAC2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate
SMILESCC[n+]1cc2cccc(OC)c2o1.F[B-](F)(F)F
InChIInChI=1S/C10H12NO2.BF4/c1-3-11-7-8-5-4-6-9(12-2)10(8)13-11;2-1(3,4)5/h4-7H,3H2,1-2H3;/q+1;-1
InChIKeyHQHYEYWVOZOHKV-UHFFFAOYSA-N
MW265.01 g/mol
LogP3.05
Rot. Bonds2

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

2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate (PubChem CID 134909102) has the molecular formula C10H12BF4NO2 and a molecular weight of 265.01 g/mol. Its IUPAC name is 2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate
PubChem CID134909102
Molecular FormulaC10H12BF4NO2
Molecular Weight265.01 g/mol
Exact Mass265.09
IUPAC Name2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate
SMILESCC[n+]1cc2cccc(OC)c2o1.F[B-](F)(F)F
InChIInChI=1S/C10H12NO2.BF4/c1-3-11-7-8-5-4-6-9(12-2)10(8)13-11;2-1(3,4)5/h4-7H,3H2,1-2H3;/q+1;-1
InChIKeyHQHYEYWVOZOHKV-UHFFFAOYSA-N
XLogP3.05
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.01
LogP ≤ 53.05
H-Bond Donors ≤ 50
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-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate?
The IUPAC name of 2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate (CID 134909102) is 2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate.
What is the SMILES notation for 2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate?
The canonical SMILES for 2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate is CC[n+]1cc2cccc(OC)c2o1.F[B-](F)(F)F.
What is the InChIKey of 2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate?
The InChIKey is HQHYEYWVOZOHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO2.BF4/c1-3-11-7-8-5-4-6-9(12-2)10(8)13-11;2-1(3,4)5/h4-7H,3H2,1-2H3;/q+1;-1.
What are the key properties of 2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate?
2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate has a molecular weight of 265.01 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methoxy-1,2-benzoxazol-2-ium tetrafluoroborate is sourced from PubChem (CID 134909102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).