3-phenyl-1,2-benzoxazole-5,6-diol

C13H9NO3 — CID 135589616

IUPAC3-phenyl-1,2-benzoxazole-5,6-diol
SMILESOc1cc2onc(-c3ccccc3)c2cc1O
InChIInChI=1S/C13H9NO3/c15-10-6-9-12(7-11(10)16)17-14-13(9)8-4-2-1-3-5-8/h1-7,15-16H
InChIKeyXKEPSWAHMXNBNY-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.91
Rot. Bonds1

About 3-phenyl-1,2-benzoxazole-5,6-diol

3-phenyl-1,2-benzoxazole-5,6-diol (PubChem CID 135589616) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-phenyl-1,2-benzoxazole-5,6-diol.

Molecular Properties

Compound Name3-phenyl-1,2-benzoxazole-5,6-diol
PubChem CID135589616
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name3-phenyl-1,2-benzoxazole-5,6-diol
SMILESOc1cc2onc(-c3ccccc3)c2cc1O
InChIInChI=1S/C13H9NO3/c15-10-6-9-12(7-11(10)16)17-14-13(9)8-4-2-1-3-5-8/h1-7,15-16H
InChIKeyXKEPSWAHMXNBNY-UHFFFAOYSA-N
XLogP2.91
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenyl-1,2-benzoxazole-5,6-diol?
The IUPAC name of 3-phenyl-1,2-benzoxazole-5,6-diol (CID 135589616) is 3-phenyl-1,2-benzoxazole-5,6-diol.
What is the SMILES notation for 3-phenyl-1,2-benzoxazole-5,6-diol?
The canonical SMILES for 3-phenyl-1,2-benzoxazole-5,6-diol is Oc1cc2onc(-c3ccccc3)c2cc1O.
What is the InChIKey of 3-phenyl-1,2-benzoxazole-5,6-diol?
The InChIKey is XKEPSWAHMXNBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c15-10-6-9-12(7-11(10)16)17-14-13(9)8-4-2-1-3-5-8/h1-7,15-16H.
What are the key properties of 3-phenyl-1,2-benzoxazole-5,6-diol?
3-phenyl-1,2-benzoxazole-5,6-diol has a molecular weight of 227.22 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1,2-benzoxazole-5,6-diol is sourced from PubChem (CID 135589616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).