5-bromo-3-phenoxybenzene-1,2-diol

C12H9BrO3 — CID 122706591

IUPAC5-bromo-3-phenoxybenzene-1,2-diol
SMILESOc1cc(Br)cc(Oc2ccccc2)c1O
InChIInChI=1S/C12H9BrO3/c13-8-6-10(14)12(15)11(7-8)16-9-4-2-1-3-5-9/h1-7,14-15H
InChIKeyCTWLVOPUPRDPKF-UHFFFAOYSA-N
MW281.11 g/mol
LogP3.65
Rot. Bonds2

About 5-bromo-3-phenoxybenzene-1,2-diol

5-bromo-3-phenoxybenzene-1,2-diol (PubChem CID 122706591) has the molecular formula C12H9BrO3 and a molecular weight of 281.11 g/mol. Its IUPAC name is 5-bromo-3-phenoxybenzene-1,2-diol.

Molecular Properties

Compound Name5-bromo-3-phenoxybenzene-1,2-diol
PubChem CID122706591
Molecular FormulaC12H9BrO3
Molecular Weight281.11 g/mol
Exact Mass279.97
IUPAC Name5-bromo-3-phenoxybenzene-1,2-diol
SMILESOc1cc(Br)cc(Oc2ccccc2)c1O
InChIInChI=1S/C12H9BrO3/c13-8-6-10(14)12(15)11(7-8)16-9-4-2-1-3-5-9/h1-7,14-15H
InChIKeyCTWLVOPUPRDPKF-UHFFFAOYSA-N
XLogP3.65
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-phenylmethoxybenzene-1,2-diol
CID 86049780
4,6-diphenoxybenzene-1,3-diol
CID 90212443
5-phenoxybenzene-1,2,3-triol
CID 14020516
4-hydroxy-3,5-diphenoxybenzaldehyde
CID 101190258
2,6-dibromo-3-phenoxyphenol
CID 102457047
4-methoxy-2-phenoxynaphthalen-1-ol
CID 19872952
3-phenoxybenzene-1,2-diol;4-phenoxybenzene-1,3-diol
CID 70468800
2,4-dibromo-6-(2,6-dibromophenoxy)phenol
CID 125360388
5-bromo-2-methoxy-3-phenoxypyridine
CID 165374137
(4-bromo-2-fluoro-6-phenoxyphenyl)-piperidin-1-ylmethanone
CID 166637707
2-bromo-6-chloro-4-phenoxyphenol
CID 164893883
3-bromo-5-phenoxybenzoic acid
CID 102823557

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-phenoxybenzene-1,2-diol?
The IUPAC name of 5-bromo-3-phenoxybenzene-1,2-diol (CID 122706591) is 5-bromo-3-phenoxybenzene-1,2-diol.
What is the SMILES notation for 5-bromo-3-phenoxybenzene-1,2-diol?
The canonical SMILES for 5-bromo-3-phenoxybenzene-1,2-diol is Oc1cc(Br)cc(Oc2ccccc2)c1O.
What is the InChIKey of 5-bromo-3-phenoxybenzene-1,2-diol?
The InChIKey is CTWLVOPUPRDPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3/c13-8-6-10(14)12(15)11(7-8)16-9-4-2-1-3-5-9/h1-7,14-15H.
What are the key properties of 5-bromo-3-phenoxybenzene-1,2-diol?
5-bromo-3-phenoxybenzene-1,2-diol has a molecular weight of 281.11 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-phenoxybenzene-1,2-diol is sourced from PubChem (CID 122706591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).