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

C13H9NO3 — CID 135496123

IUPAC4-(1,2-benzoxazol-3-yl)benzene-1,3-diol
SMILESOc1ccc(-c2noc3ccccc23)c(O)c1
InChIInChI=1S/C13H9NO3/c15-8-5-6-9(11(16)7-8)13-10-3-1-2-4-12(10)17-14-13/h1-7,15-16H
InChIKeyJTGLWGSJTQMWBD-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.91
Rot. Bonds1

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

4-(1,2-benzoxazol-3-yl)benzene-1,3-diol (PubChem CID 135496123) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(1,2-benzoxazol-3-yl)benzene-1,3-diol
PubChem CID135496123
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name4-(1,2-benzoxazol-3-yl)benzene-1,3-diol
SMILESOc1ccc(-c2noc3ccccc23)c(O)c1
InChIInChI=1S/C13H9NO3/c15-8-5-6-9(11(16)7-8)13-10-3-1-2-4-12(10)17-14-13/h1-7,15-16H
InChIKeyJTGLWGSJTQMWBD-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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzoxazol-3-yl)benzene-1,3-diol?
The IUPAC name of 4-(1,2-benzoxazol-3-yl)benzene-1,3-diol (CID 135496123) is 4-(1,2-benzoxazol-3-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(1,2-benzoxazol-3-yl)benzene-1,3-diol?
The canonical SMILES for 4-(1,2-benzoxazol-3-yl)benzene-1,3-diol is Oc1ccc(-c2noc3ccccc23)c(O)c1.
What is the InChIKey of 4-(1,2-benzoxazol-3-yl)benzene-1,3-diol?
The InChIKey is JTGLWGSJTQMWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c15-8-5-6-9(11(16)7-8)13-10-3-1-2-4-12(10)17-14-13/h1-7,15-16H.
What are the key properties of 4-(1,2-benzoxazol-3-yl)benzene-1,3-diol?
4-(1,2-benzoxazol-3-yl)benzene-1,3-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 4-(1,2-benzoxazol-3-yl)benzene-1,3-diol is sourced from PubChem (CID 135496123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).