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

C7H7BrO2 — CID 59014790

IUPAC5-bromo-3-methylbenzene-1,2-diol
SMILESCc1cc(Br)cc(O)c1O
InChIInChI=1S/C7H7BrO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3
InChIKeyROXFBDBDSYXFEN-UHFFFAOYSA-N
MW203.03 g/mol
LogP2.17
Rot. Bonds

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

5-bromo-3-methylbenzene-1,2-diol (PubChem CID 59014790) has the molecular formula C7H7BrO2 and a molecular weight of 203.03 g/mol. Its IUPAC name is 5-bromo-3-methylbenzene-1,2-diol.

Molecular Properties

Compound Name5-bromo-3-methylbenzene-1,2-diol
PubChem CID59014790
Molecular FormulaC7H7BrO2
Molecular Weight203.03 g/mol
Exact Mass201.96
IUPAC Name5-bromo-3-methylbenzene-1,2-diol
SMILESCc1cc(Br)cc(O)c1O
InChIInChI=1S/C7H7BrO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3
InChIKeyROXFBDBDSYXFEN-UHFFFAOYSA-N
XLogP2.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.03
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-3-methylbenzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methylbenzene-1,2-diol?
The IUPAC name of 5-bromo-3-methylbenzene-1,2-diol (CID 59014790) is 5-bromo-3-methylbenzene-1,2-diol.
What is the SMILES notation for 5-bromo-3-methylbenzene-1,2-diol?
The canonical SMILES for 5-bromo-3-methylbenzene-1,2-diol is Cc1cc(Br)cc(O)c1O.
What is the InChIKey of 5-bromo-3-methylbenzene-1,2-diol?
The InChIKey is ROXFBDBDSYXFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,9-10H,1H3.
What are the key properties of 5-bromo-3-methylbenzene-1,2-diol?
5-bromo-3-methylbenzene-1,2-diol has a molecular weight of 203.03 g/mol, XLogP of 2.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methylbenzene-1,2-diol is sourced from PubChem (CID 59014790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).