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

C9H10NO2+ — CID 19934150

IUPAC2-ethyl-1,2-benzoxazol-2-ium-7-ol
SMILESCC[n+]1cc2cccc(O)c2o1
InChIInChI=1S/C9H9NO2/c1-2-10-6-7-4-3-5-8(11)9(7)12-10/h3-6H,2H2,1H3/p+1
InChIKeyAVZBOAGCVKEESJ-UHFFFAOYSA-O
MW164.18 g/mol
LogP1.45
Rot. Bonds1

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

2-ethyl-1,2-benzoxazol-2-ium-7-ol (PubChem CID 19934150) has the molecular formula C9H10NO2+ and a molecular weight of 164.18 g/mol. Its IUPAC name is 2-ethyl-1,2-benzoxazol-2-ium-7-ol.

Molecular Properties

Compound Name2-ethyl-1,2-benzoxazol-2-ium-7-ol
PubChem CID19934150
Molecular FormulaC9H10NO2+
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name2-ethyl-1,2-benzoxazol-2-ium-7-ol
SMILESCC[n+]1cc2cccc(O)c2o1
InChIInChI=1S/C9H9NO2/c1-2-10-6-7-4-3-5-8(11)9(7)12-10/h3-6H,2H2,1H3/p+1
InChIKeyAVZBOAGCVKEESJ-UHFFFAOYSA-O
XLogP1.45
TPSA37.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 51.45
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-ethyl-1,2-benzoxazol-2-ium-7-ol?
The IUPAC name of 2-ethyl-1,2-benzoxazol-2-ium-7-ol (CID 19934150) is 2-ethyl-1,2-benzoxazol-2-ium-7-ol.
What is the SMILES notation for 2-ethyl-1,2-benzoxazol-2-ium-7-ol?
The canonical SMILES for 2-ethyl-1,2-benzoxazol-2-ium-7-ol is CC[n+]1cc2cccc(O)c2o1.
What is the InChIKey of 2-ethyl-1,2-benzoxazol-2-ium-7-ol?
The InChIKey is AVZBOAGCVKEESJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9NO2/c1-2-10-6-7-4-3-5-8(11)9(7)12-10/h3-6H,2H2,1H3/p+1.
What are the key properties of 2-ethyl-1,2-benzoxazol-2-ium-7-ol?
2-ethyl-1,2-benzoxazol-2-ium-7-ol has a molecular weight of 164.18 g/mol, XLogP of 1.45, 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 is sourced from PubChem (CID 19934150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).