3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol

C13H9NO4 — CID 135522274

IUPAC3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol
SMILESOc1ccc2oc(-c3cccc(O)c3O)nc2c1
InChIInChI=1S/C13H9NO4/c15-7-4-5-11-9(6-7)14-13(18-11)8-2-1-3-10(16)12(8)17/h1-6,15-17H
InChIKeyXVMUZRUUMXAORF-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.61
Rot. Bonds1

About 3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol

3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol (PubChem CID 135522274) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol
PubChem CID135522274
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol
SMILESOc1ccc2oc(-c3cccc(O)c3O)nc2c1
InChIInChI=1S/C13H9NO4/c15-7-4-5-11-9(6-7)14-13(18-11)8-2-1-3-10(16)12(8)17/h1-6,15-17H
InChIKeyXVMUZRUUMXAORF-UHFFFAOYSA-N
XLogP2.61
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol?
The IUPAC name of 3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol (CID 135522274) is 3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol.
What is the SMILES notation for 3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol?
The canonical SMILES for 3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol is Oc1ccc2oc(-c3cccc(O)c3O)nc2c1.
What is the InChIKey of 3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol?
The InChIKey is XVMUZRUUMXAORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-7-4-5-11-9(6-7)14-13(18-11)8-2-1-3-10(16)12(8)17/h1-6,15-17H.
What are the key properties of 3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol?
3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol has a molecular weight of 243.22 g/mol, XLogP of 2.61, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol is sourced from PubChem (CID 135522274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).