3-bromobenzene-1,2-diol

C6H5BrO2 — CID 26659

IUPAC3-bromobenzene-1,2-diol
SMILESOc1cccc(Br)c1O
InChIInChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
InChIKeyJPBDMIWPTFDFEU-UHFFFAOYSA-N
MW189.01 g/mol
LogP1.86
Rot. Bonds

About 3-bromobenzene-1,2-diol

3-bromobenzene-1,2-diol (PubChem CID 26659) has the molecular formula C6H5BrO2 and a molecular weight of 189.01 g/mol. Its IUPAC name is 3-bromobenzene-1,2-diol.

Molecular Properties

Compound Name3-bromobenzene-1,2-diol
PubChem CID26659
Molecular FormulaC6H5BrO2
Molecular Weight189.01 g/mol
Exact Mass187.95
IUPAC Name3-bromobenzene-1,2-diol
SMILESOc1cccc(Br)c1O
InChIInChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
InChIKeyJPBDMIWPTFDFEU-UHFFFAOYSA-N
XLogP1.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.01
LogP ≤ 51.86
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromobenzene-1,2-diol?
The IUPAC name of 3-bromobenzene-1,2-diol (CID 26659) is 3-bromobenzene-1,2-diol.
What is the SMILES notation for 3-bromobenzene-1,2-diol?
The canonical SMILES for 3-bromobenzene-1,2-diol is Oc1cccc(Br)c1O.
What is the InChIKey of 3-bromobenzene-1,2-diol?
The InChIKey is JPBDMIWPTFDFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H.
What are the key properties of 3-bromobenzene-1,2-diol?
3-bromobenzene-1,2-diol has a molecular weight of 189.01 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzene-1,2-diol is sourced from PubChem (CID 26659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).