3-bromo-6-methoxybenzene-1,2-diol

C7H7BrO3 — CID 3705874

IUPAC3-bromo-6-methoxybenzene-1,2-diol
SMILESCOc1ccc(Br)c(O)c1O
InChIInChI=1S/C7H7BrO3/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,9-10H,1H3
InChIKeyFRPLUCSOQCYPPX-UHFFFAOYSA-N
MW219.03 g/mol
LogP1.87
Rot. Bonds1

About 3-bromo-6-methoxybenzene-1,2-diol

3-bromo-6-methoxybenzene-1,2-diol (PubChem CID 3705874) has the molecular formula C7H7BrO3 and a molecular weight of 219.03 g/mol. Its IUPAC name is 3-bromo-6-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-6-methoxybenzene-1,2-diol
PubChem CID3705874
Molecular FormulaC7H7BrO3
Molecular Weight219.03 g/mol
Exact Mass217.96
IUPAC Name3-bromo-6-methoxybenzene-1,2-diol
SMILESCOc1ccc(Br)c(O)c1O
InChIInChI=1S/C7H7BrO3/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,9-10H,1H3
InChIKeyFRPLUCSOQCYPPX-UHFFFAOYSA-N
XLogP1.87
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methoxybenzene-1,2-diol?
The IUPAC name of 3-bromo-6-methoxybenzene-1,2-diol (CID 3705874) is 3-bromo-6-methoxybenzene-1,2-diol.
What is the SMILES notation for 3-bromo-6-methoxybenzene-1,2-diol?
The canonical SMILES for 3-bromo-6-methoxybenzene-1,2-diol is COc1ccc(Br)c(O)c1O.
What is the InChIKey of 3-bromo-6-methoxybenzene-1,2-diol?
The InChIKey is FRPLUCSOQCYPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO3/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,9-10H,1H3.
What are the key properties of 3-bromo-6-methoxybenzene-1,2-diol?
3-bromo-6-methoxybenzene-1,2-diol has a molecular weight of 219.03 g/mol, XLogP of 1.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methoxybenzene-1,2-diol is sourced from PubChem (CID 3705874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).