4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol

C13H9NO4 — CID 135545334

IUPAC4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol
SMILESOc1ccc2nc(-c3ccc(O)c(O)c3)oc2c1
InChIInChI=1S/C13H9NO4/c15-8-2-3-9-12(6-8)18-13(14-9)7-1-4-10(16)11(17)5-7/h1-6,15-17H
InChIKeyQSWPVNMCVFYCHT-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.61
Rot. Bonds1

About 4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol

4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol (PubChem CID 135545334) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol
PubChem CID135545334
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol
SMILESOc1ccc2nc(-c3ccc(O)c(O)c3)oc2c1
InChIInChI=1S/C13H9NO4/c15-8-2-3-9-12(6-8)18-13(14-9)7-1-4-10(16)11(17)5-7/h1-6,15-17H
InChIKeyQSWPVNMCVFYCHT-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 4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol (CID 135545334) is 4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol is Oc1ccc2nc(-c3ccc(O)c(O)c3)oc2c1.
What is the InChIKey of 4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol?
The InChIKey is QSWPVNMCVFYCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-8-2-3-9-12(6-8)18-13(14-9)7-1-4-10(16)11(17)5-7/h1-6,15-17H.
What are the key properties of 4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol?
4-(6-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 4-(6-hydroxy-1,3-benzoxazol-2-yl)benzene-1,2-diol is sourced from PubChem (CID 135545334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).