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

C13H11BrO3 — CID 86049780

IUPAC5-bromo-3-phenylmethoxybenzene-1,2-diol
SMILESOc1cc(Br)cc(OCc2ccccc2)c1O
InChIInChI=1S/C13H11BrO3/c14-10-6-11(15)13(16)12(7-10)17-8-9-4-2-1-3-5-9/h1-7,15-16H,8H2
InChIKeyQLBISCBVBAKZAD-UHFFFAOYSA-N
MW295.13 g/mol
LogP3.44
Rot. Bonds3

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

5-bromo-3-phenylmethoxybenzene-1,2-diol (PubChem CID 86049780) has the molecular formula C13H11BrO3 and a molecular weight of 295.13 g/mol. Its IUPAC name is 5-bromo-3-phenylmethoxybenzene-1,2-diol.

Molecular Properties

Compound Name5-bromo-3-phenylmethoxybenzene-1,2-diol
PubChem CID86049780
Molecular FormulaC13H11BrO3
Molecular Weight295.13 g/mol
Exact Mass293.99
IUPAC Name5-bromo-3-phenylmethoxybenzene-1,2-diol
SMILESOc1cc(Br)cc(OCc2ccccc2)c1O
InChIInChI=1S/C13H11BrO3/c14-10-6-11(15)13(16)12(7-10)17-8-9-4-2-1-3-5-9/h1-7,15-16H,8H2
InChIKeyQLBISCBVBAKZAD-UHFFFAOYSA-N
XLogP3.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 53.44
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-phenoxybenzene-1,2-diol
CID 122706591
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
4-bromo-2-methyl-6-phenylmethoxyaniline
CID 58826330
2-bromo-6-phenylmethoxyphenol
CID 67346586
4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824
2-bromo-3-methyl-4-phenylmethoxyphenol
CID 150350676
5-phenyl-2-phenylmethoxyphenol
CID 11994792
4-iodo-5-phenylmethoxybenzene-1,3-diol
CID 71339742
4-bromo-1-tert-butyl-2-phenylmethoxybenzene
CID 90310776
4-[4-(4-bromophenyl)phenyl]-2-fluoro-1-phenylmethoxybenzene
CID 54061452
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
2-(4-bromo-2-nitro-6-phenylmethoxyphenyl)acetamide
CID 91054611

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-phenylmethoxybenzene-1,2-diol?
The IUPAC name of 5-bromo-3-phenylmethoxybenzene-1,2-diol (CID 86049780) is 5-bromo-3-phenylmethoxybenzene-1,2-diol.
What is the SMILES notation for 5-bromo-3-phenylmethoxybenzene-1,2-diol?
The canonical SMILES for 5-bromo-3-phenylmethoxybenzene-1,2-diol is Oc1cc(Br)cc(OCc2ccccc2)c1O.
What is the InChIKey of 5-bromo-3-phenylmethoxybenzene-1,2-diol?
The InChIKey is QLBISCBVBAKZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO3/c14-10-6-11(15)13(16)12(7-10)17-8-9-4-2-1-3-5-9/h1-7,15-16H,8H2.
What are the key properties of 5-bromo-3-phenylmethoxybenzene-1,2-diol?
5-bromo-3-phenylmethoxybenzene-1,2-diol has a molecular weight of 295.13 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-phenylmethoxybenzene-1,2-diol is sourced from PubChem (CID 86049780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).