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

C13H8BrNO4 — CID 135433906

IUPAC4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
SMILESOc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1
InChIInChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
InChIKeyLZACPHWPRDKUPK-UHFFFAOYSA-N
MW322.11 g/mol
LogP3.37
Rot. Bonds1

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

4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol (PubChem CID 135433906) has the molecular formula C13H8BrNO4 and a molecular weight of 322.11 g/mol. Its IUPAC name is 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
PubChem CID135433906
Molecular FormulaC13H8BrNO4
Molecular Weight322.11 g/mol
Exact Mass320.96
IUPAC Name4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
SMILESOc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1
InChIInChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
InChIKeyLZACPHWPRDKUPK-UHFFFAOYSA-N
XLogP3.37
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol?
The IUPAC name of 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol (CID 135433906) is 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol.
What is the SMILES notation for 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol?
The canonical SMILES for 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol is Oc1ccc2c(-c3cc(Br)c(O)cc3O)noc2c1.
What is the InChIKey of 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol?
The InChIKey is LZACPHWPRDKUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H.
What are the key properties of 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol?
4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol has a molecular weight of 322.11 g/mol, XLogP of 3.37, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol is sourced from PubChem (CID 135433906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).