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

C9H10NO2+ — CID 19931755

IUPAC2-(1,2-benzoxazol-2-ium-2-yl)ethanol
SMILESOCC[n+]1cc2ccccc2o1
InChIInChI=1S/C9H10NO2/c11-6-5-10-7-8-3-1-2-4-9(8)12-10/h1-4,7,11H,5-6H2/q+1
InChIKeySSMVQSNREJHANV-UHFFFAOYSA-N
MW164.18 g/mol
LogP0.71
Rot. Bonds2

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

2-(1,2-benzoxazol-2-ium-2-yl)ethanol (PubChem CID 19931755) has the molecular formula C9H10NO2+ and a molecular weight of 164.18 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-2-ium-2-yl)ethanol.

Molecular Properties

Compound Name2-(1,2-benzoxazol-2-ium-2-yl)ethanol
PubChem CID19931755
Molecular FormulaC9H10NO2+
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name2-(1,2-benzoxazol-2-ium-2-yl)ethanol
SMILESOCC[n+]1cc2ccccc2o1
InChIInChI=1S/C9H10NO2/c11-6-5-10-7-8-3-1-2-4-9(8)12-10/h1-4,7,11H,5-6H2/q+1
InChIKeySSMVQSNREJHANV-UHFFFAOYSA-N
XLogP0.71
TPSA37.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 2-(1,2-benzoxazol-2-ium-2-yl)ethanol (CID 19931755) is 2-(1,2-benzoxazol-2-ium-2-yl)ethanol.
What is the SMILES notation for 2-(1,2-benzoxazol-2-ium-2-yl)ethanol?
The canonical SMILES for 2-(1,2-benzoxazol-2-ium-2-yl)ethanol is OCC[n+]1cc2ccccc2o1.
What is the InChIKey of 2-(1,2-benzoxazol-2-ium-2-yl)ethanol?
The InChIKey is SSMVQSNREJHANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO2/c11-6-5-10-7-8-3-1-2-4-9(8)12-10/h1-4,7,11H,5-6H2/q+1.
What are the key properties of 2-(1,2-benzoxazol-2-ium-2-yl)ethanol?
2-(1,2-benzoxazol-2-ium-2-yl)ethanol has a molecular weight of 164.18 g/mol, XLogP of 0.71, 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 is sourced from PubChem (CID 19931755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).