3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol

C13H8BrNO3 — CID 135412817

IUPAC3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol
SMILESOc1ccc2c(-c3ccc(O)c(Br)c3)noc2c1
InChIInChI=1S/C13H8BrNO3/c14-10-5-7(1-4-11(10)17)13-9-3-2-8(16)6-12(9)18-15-13/h1-6,16-17H
InChIKeyBFFGFKCKGWHHPO-UHFFFAOYSA-N
MW306.12 g/mol
LogP3.67
Rot. Bonds1

About 3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol

3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol (PubChem CID 135412817) has the molecular formula C13H8BrNO3 and a molecular weight of 306.12 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol
PubChem CID135412817
Molecular FormulaC13H8BrNO3
Molecular Weight306.12 g/mol
Exact Mass304.97
IUPAC Name3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol
SMILESOc1ccc2c(-c3ccc(O)c(Br)c3)noc2c1
InChIInChI=1S/C13H8BrNO3/c14-10-5-7(1-4-11(10)17)13-9-3-2-8(16)6-12(9)18-15-13/h1-6,16-17H
InChIKeyBFFGFKCKGWHHPO-UHFFFAOYSA-N
XLogP3.67
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-Hydroxy-naphthalen-2-YL)-benzo[D]isooxazol-6-OL
CID 5287551
4-(6-Hydroxy-benzo[D]isoxazol-3-YL)benzene-1,3-diol
CID 5287464
4-Bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
CID 135433906
3-(2-Hydroxy-phenyl)-benzo[d]isoxazol-6-ol
CID 135474202
4-Benzo[d]isoxazol-3-yl-benzene-1,3-diol
CID 135496123
3-(4-Hydroxy-phenyl)-benzo[d]isoxazol-6-ol
CID 135526958
3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazol-6-ol
CID 135494161
4-(6-Hydroxybenzo[d]isoxazol-3-yl)-6-methylbenzene-1,3-diol
CID 135400902
3-(6-Hydroxynaphthalen-1-yl)benzo[d]isoxazol-6-ol
CID 135400937
3-(4-Hydroxy-2-methylphenyl)benzo[d]isoxazol-6-ol
CID 135438141
4-(6-Hydroxybenzo[d]isoxazol-3-yl)-2-methylbenzene-1,3-diol
CID 135449071
3-(2-Ethyl-4-hydroxy-5-propylphenyl)benzo[d]isoxazol-6-ol
CID 135458008

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol?
The IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol (CID 135412817) is 3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol.
What is the SMILES notation for 3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol?
The canonical SMILES for 3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol is Oc1ccc2c(-c3ccc(O)c(Br)c3)noc2c1.
What is the InChIKey of 3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol?
The InChIKey is BFFGFKCKGWHHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3/c14-10-5-7(1-4-11(10)17)13-9-3-2-8(16)6-12(9)18-15-13/h1-6,16-17H.
What are the key properties of 3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol?
3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol has a molecular weight of 306.12 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxyphenyl)-1,2-benzoxazol-6-ol is sourced from PubChem (CID 135412817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).